3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol

C16H18ClNO2 — CID 139696671

IUPAC3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol
SMILESNC(CCO)c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO2/c17-15-10-13(6-7-14(15)16(18)8-9-19)20-11-12-4-2-1-3-5-12/h1-7,10,16,19H,8-9,11,18H2
InChIKeyIBCQNBRXGSXWKD-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.30
Rot. Bonds6

About 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol

3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol (PubChem CID 139696671) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol
PubChem CID139696671
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol
SMILESNC(CCO)c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO2/c17-15-10-13(6-7-14(15)16(18)8-9-19)20-11-12-4-2-1-3-5-12/h1-7,10,16,19H,8-9,11,18H2
InChIKeyIBCQNBRXGSXWKD-UHFFFAOYSA-N
XLogP3.30
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-amino-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214501
2-[(1R)-1-amino-4-hydroxybutyl]-5-phenylmethoxyphenol
CID 171214502
2-[(1R)-1-amino-3-fluoropropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214474
2-[(1R)-1-amino-2-hydroxyethyl]-5-phenylmethoxyphenol;hydrochloride
CID 171234127
1-butan-2-yl-2-chloro-4-phenylmethoxybenzene
CID 123587275
(1S)-1-(2-fluoro-4-phenylmethoxyphenyl)ethanamine
CID 107718661
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
1-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]ethanamine
CID 174674361
2-[(1R)-1-aminopropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214454
1-(2-chloro-5-phenylmethoxyphenyl)ethanol
CID 83988712
(1S,2R)-2-amino-1-(2-methyl-4-phenylmethoxyphenyl)propan-1-ol
CID 139820128
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol?
The IUPAC name of 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol (CID 139696671) is 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol?
The canonical SMILES for 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol is NC(CCO)c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol?
The InChIKey is IBCQNBRXGSXWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-15-10-13(6-7-14(15)16(18)8-9-19)20-11-12-4-2-1-3-5-12/h1-7,10,16,19H,8-9,11,18H2.
What are the key properties of 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol?
3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol has a molecular weight of 291.78 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-4-phenylmethoxyphenyl)propan-1-ol is sourced from PubChem (CID 139696671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).