Chemical ID: 5657903

c1ccc(cc1)COCC(C[NH+]2CCCC2)O
Chemical ID:
5657903
Name [?]:
1-benzyloxy-3-(2,3,4,5-tetrahydropyrrol-1-yl)propan-2-ol
SMILES [?]:
c1ccc(cc1)COCC(C[NH+]2CCCC2)O
InChi [?]:
InChI=1/C14H21NO2/c16-14(10-15-8-4-5-9-15)12-17-11-13-6-2-1-3-7-13/h1-3,6-7,14,16H,4-5,8-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,14,15,3,5,13,16,11,7,9,4,10,12,17,8/E:(2,3)(4,5)(6,7)(8,9)/rA:17cCCCCCCCOCCCN+CCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s12s15;s10;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H22NO2+
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:-22.8913
Area:446.566
Solvation:-34.0554
Coulombic:4.36961
Bond Count [?]
All:18
Single:15
Double:3
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:236.33
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.42
LogP (Chemaxon):1.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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