4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride

C18H16ClNO2 — CID 70088088

IUPAC4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride
SMILESCl.NC(c1ccc(C(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C18H15NO2.ClH/c19-17(13-8-10-14(11-9-13)18(20)21)16-7-3-5-12-4-1-2-6-15(12)16;/h1-11,17H,19H2,(H,20,21);1H
InChIKeyWCZUEVHZSZLISX-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.01
Rot. Bonds3

About 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride

4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride (PubChem CID 70088088) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride
PubChem CID70088088
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride
SMILESCl.NC(c1ccc(C(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C18H15NO2.ClH/c19-17(13-8-10-14(11-9-13)18(20)21)16-7-3-5-12-4-1-2-6-15(12)16;/h1-11,17H,19H2,(H,20,21);1H
InChIKeyWCZUEVHZSZLISX-UHFFFAOYSA-N
XLogP4.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-naphthalen-1-ylbenzoic acid
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4-[amino-(4-bromophenyl)methyl]benzoic acid
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2-amino-N-methyl-2-naphthalen-1-yl-N-phenylacetamide
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2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
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(2-amino-2-naphthalen-1-ylethyl)carbamic acid
CID 150721997
[2-[[amino(naphthalen-1-yl)methyl]amino]phenyl]-phenylmethanone
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4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
CID 171198125
1,3-dihydro-2-benzofuran-5-yl(naphthalen-1-yl)methanamine
CID 63019163

Frequently Asked Questions

What is the IUPAC name of 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride (CID 70088088) is 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride is Cl.NC(c1ccc(C(=O)O)cc1)c1cccc2ccccc12.
What is the InChIKey of 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride?
The InChIKey is WCZUEVHZSZLISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2.ClH/c19-17(13-8-10-14(11-9-13)18(20)21)16-7-3-5-12-4-1-2-6-15(12)16;/h1-11,17H,19H2,(H,20,21);1H.
What are the key properties of 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride?
4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(naphthalen-1-yl)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 70088088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).