Chemical ID: 7007104

CC(C)Oc1ccc(cc1OC)C(CC(=C)O)N
Chemical ID:
7007104
Name [?]:
4-amino-4-(4-isopropoxy-3-methoxy-phenyl)-but-1-en-2-ol
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C(CC(=C)O)N
InChi [?]:
InChI=1/C14H21NO3/c1-9(2)18-13-6-5-11(8-14(13)17-4)12(15)7-10(3)16/h5-6,8-9,12,16H,3,7,15H2,1-2,4H3
InChi Info:
AuxInfo=1/0/N:1,3,16,12,7,6,14,9,2,15,8,13,5,10,18,17,11,4/E:(1,2)/rA:18cCCCOCCCCCCOCCCCCON/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;s14;d15;s15;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H21NO3
All Atoms:39
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:6.07602
Area:458.521
Solvation:-5.38701
Coulombic:-42.8548
Bond Count [?]
All:18
Single:14
Double:4
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:251.321
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:2.05
LogP (Chemaxon):0.27

Name Annotations

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Descriptor Annotations

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