4-(aminomethyl)phthalic acid;hydrochloride

C9H10ClNO4 — CID 138040223

IUPAC4-(aminomethyl)phthalic acid;hydrochloride
SMILESCl.NCc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H9NO4.ClH/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14;/h1-3H,4,10H2,(H,11,12)(H,13,14);1H
InChIKeyIGIXXNUZFBXJMC-UHFFFAOYSA-N
MW231.63 g/mol
LogP0.96
Rot. Bonds3

About 4-(aminomethyl)phthalic acid;hydrochloride

4-(aminomethyl)phthalic acid;hydrochloride (PubChem CID 138040223) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 4-(aminomethyl)phthalic acid;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)phthalic acid;hydrochloride
PubChem CID138040223
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name4-(aminomethyl)phthalic acid;hydrochloride
SMILESCl.NCc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H9NO4.ClH/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14;/h1-3H,4,10H2,(H,11,12)(H,13,14);1H
InChIKeyIGIXXNUZFBXJMC-UHFFFAOYSA-N
XLogP0.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-2-iodobenzoic acid;hydrochloride
CID 70281488
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909
5-(aminomethyl)-2-(difluoromethyl)benzoic acid
CID 123850880
4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane
CID 164543959
4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid
CID 162070629
4-(5-(18F)fluoropentyl)phthalic acid
CID 71765931
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-[[4-[1-[4-[(3,4-dicarboxyphenyl)methyl]phenyl]ethyl]phenyl]methyl]phthalic acid
CID 22709094
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
CID 122189594
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
4-(aminomethyl)pyridine-2-carboxylic acid;hydrochloride
CID 139035417
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)phthalic acid;hydrochloride?
The IUPAC name of 4-(aminomethyl)phthalic acid;hydrochloride (CID 138040223) is 4-(aminomethyl)phthalic acid;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)phthalic acid;hydrochloride?
The canonical SMILES for 4-(aminomethyl)phthalic acid;hydrochloride is Cl.NCc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(aminomethyl)phthalic acid;hydrochloride?
The InChIKey is IGIXXNUZFBXJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.ClH/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14;/h1-3H,4,10H2,(H,11,12)(H,13,14);1H.
What are the key properties of 4-(aminomethyl)phthalic acid;hydrochloride?
4-(aminomethyl)phthalic acid;hydrochloride has a molecular weight of 231.63 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)phthalic acid;hydrochloride is sourced from PubChem (CID 138040223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).