4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride

C16H18ClNO3 — CID 170892858

IUPAC4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
SMILESCl.NC(CO)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO3.ClH/c17-15(10-18)9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)16(19)20;/h1-8,15,18H,9-10,17H2,(H,19,20);1H
InChIKeyOPLRYDNJWMHGGQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.34
Rot. Bonds5

About 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride

4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride (PubChem CID 170892858) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
PubChem CID170892858
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
SMILESCl.NC(CO)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO3.ClH/c17-15(10-18)9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)16(19)20;/h1-8,15,18H,9-10,17H2,(H,19,20);1H
InChIKeyOPLRYDNJWMHGGQ-UHFFFAOYSA-N
XLogP2.34
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(3,5-dimethylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170893059
2-amino-3-(4-tert-butylphenyl)propan-1-ol;carbamic acid
CID 174822105
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
(2S)-2-amino-3-(4-methylphenyl)propan-1-ol
CID 28804561
3-[4-(2-aminobutyl)phenyl]benzoic acid
CID 170888400
4-[4-(2-aminoacetyl)phenyl]benzoic acid
CID 170860582
1-[4-[2-amino-3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]phenyl]-2,2-dimethylpropan-1-one
CID 21425486
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
N-[4-(2-amino-3-hydroxypropyl)phenyl]benzamide
CID 22634902
4-[4-(2-propoxypropyl)phenyl]benzoic acid
CID 15027159
[4-(2-amino-3-hydroxypropyl)phenyl]-tert-butylcarbamic acid
CID 134555838

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride (CID 170892858) is 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride is Cl.NC(CO)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
The InChIKey is OPLRYDNJWMHGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c17-15(10-18)9-11-1-3-12(4-2-11)13-5-7-14(8-6-13)16(19)20;/h1-8,15,18H,9-10,17H2,(H,19,20);1H.
What are the key properties of 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride?
4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 170892858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).