1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene

C33H43ClN2O2 — CID 158075036

IUPAC1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene
SMILESC=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(Cc2ccc(C=C)cc2)CC(C)O)cc1.CC(O)CN
InChIInChI=1S/C21H25NO.C9H9Cl.C3H9NO/c1-4-18-6-10-20(11-7-18)15-22(14-17(3)23)16-21-12-8-19(5-2)9-13-21;1-2-8-3-5-9(7-10)6-4-8;1-3(5)2-4/h4-13,17,23H,1-2,14-16H2,3H3;2-6H,1,7H2;3,5H,2,4H2,1H3
InChIKeyFMGNGGYWHHMDNO-UHFFFAOYSA-N
MW535.17 g/mol
LogP6.75
Rot. Bonds11

About 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene

1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene (PubChem CID 158075036) has the molecular formula C33H43ClN2O2 and a molecular weight of 535.17 g/mol. Its IUPAC name is 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene.

Molecular Properties

Compound Name1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene
PubChem CID158075036
Molecular FormulaC33H43ClN2O2
Molecular Weight535.17 g/mol
Exact Mass534.30
IUPAC Name1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene
SMILESC=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(Cc2ccc(C=C)cc2)CC(C)O)cc1.CC(O)CN
InChIInChI=1S/C21H25NO.C9H9Cl.C3H9NO/c1-4-18-6-10-20(11-7-18)15-22(14-17(3)23)16-21-12-8-19(5-2)9-13-21;1-2-8-3-5-9(7-10)6-4-8;1-3(5)2-4/h4-13,17,23H,1-2,14-16H2,3H3;2-6H,1,7H2;3,5H,2,4H2,1H3
InChIKeyFMGNGGYWHHMDNO-UHFFFAOYSA-N
XLogP6.75
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.17
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 71237034
1-(chloromethyl)-4-ethenylbenzene;phosphane
CID 87786462
N-[(4-ethenylphenyl)methyl]-N,2-dimethylpropan-1-amine
CID 144849725
1-(chloromethyl)-4-ethenylbenzene;1-ethenyl-4-methylbenzene
CID 21201014
2-amino-2-methylpropane-1,3-diol;2-[bis[(4-ethenylphenyl)methyl]amino]-2-methylpropane-1,3-diol;1-(chloromethyl)-4-ethenylbenzene
CID 160758436
1-[(4-ethenylphenyl)methyl]-1-methylurea
CID 91376596
1-N-[(4-ethenylphenyl)methyl]-1-N-methyl-2-N,2-N,3-N,3-N-tetra(propan-2-yl)cyclopropane-1,2,3-triamine
CID 118177631
(2R)-1-[[(2S)-2-hydroxypropyl]-[(4-phenylphenyl)methyl]amino]propan-2-ol
CID 26458234
1-[(3,4-dichlorophenyl)methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 2846001
(2R)-1-[(3,4-dichlorophenyl)methyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 783240
2-[[4-(4-ethenylphenyl)phenyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 23569814
potassium;aniline;2-bromobutane;N-butan-2-ylaniline;N-butan-2-yl-N-[(4-ethenylphenyl)methyl]aniline;1-(chloromethyl)-4-ethenylbenzene;iodide
CID 157200316

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene?
The IUPAC name of 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene (CID 158075036) is 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene.
What is the SMILES notation for 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene?
The canonical SMILES for 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene is C=Cc1ccc(CCl)cc1.C=Cc1ccc(CN(Cc2ccc(C=C)cc2)CC(C)O)cc1.CC(O)CN.
What is the InChIKey of 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene?
The InChIKey is FMGNGGYWHHMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.C9H9Cl.C3H9NO/c1-4-18-6-10-20(11-7-18)15-22(14-17(3)23)16-21-12-8-19(5-2)9-13-21;1-2-8-3-5-9(7-10)6-4-8;1-3(5)2-4/h4-13,17,23H,1-2,14-16H2,3H3;2-6H,1,7H2;3,5H,2,4H2,1H3.
What are the key properties of 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene?
1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene has a molecular weight of 535.17 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;1-[bis[(4-ethenylphenyl)methyl]amino]propan-2-ol;1-(chloromethyl)-4-ethenylbenzene is sourced from PubChem (CID 158075036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).