(5-amino-2-methylphenyl)methyl-carboxycarbamic acid

C10H12N2O4 — CID 18622164

IUPAC(5-amino-2-methylphenyl)methyl-carboxycarbamic acid
SMILESCc1ccc(N)cc1CN(C(=O)O)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-6-2-3-8(11)4-7(6)5-12(9(13)14)10(15)16/h2-4H,5,11H2,1H3,(H,13,14)(H,15,16)
InChIKeyHSLKHUFDFGOKGW-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.74
Rot. Bonds2

About (5-amino-2-methylphenyl)methyl-carboxycarbamic acid

(5-amino-2-methylphenyl)methyl-carboxycarbamic acid (PubChem CID 18622164) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)methyl-carboxycarbamic acid.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)methyl-carboxycarbamic acid
PubChem CID18622164
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(5-amino-2-methylphenyl)methyl-carboxycarbamic acid
SMILESCc1ccc(N)cc1CN(C(=O)O)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-6-2-3-8(11)4-7(6)5-12(9(13)14)10(15)16/h2-4H,5,11H2,1H3,(H,13,14)(H,15,16)
InChIKeyHSLKHUFDFGOKGW-UHFFFAOYSA-N
XLogP1.74
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-methylaniline;hydrochloride
CID 23499109
3-[[benzyl(methyl)amino]methyl]-4-methylaniline
CID 82129969
4-methyl-3-[(N-methylanilino)methyl]aniline
CID 82128220
3-(2-aminoethyl)-4-methylaniline
CID 83384141
methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
N-[(5-amino-2-methylphenyl)methyl-formylamino]formamide;pentanal
CID 156882522
4-methyl-3-(methylaminomethyl)aniline
CID 45078677
N-[(4-aminophenyl)methyl]-N,2,5-trimethylbenzamide
CID 43458074
5-amino-2-methyl-N,N-bis(prop-2-enyl)benzamide
CID 61291356
2-(4-amino-N,2-dimethylanilino)acetic acid
CID 62253488
1-(5-amino-2-methylphenyl)-2-chloroethanone
CID 88924641
4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide
CID 115161027

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)methyl-carboxycarbamic acid?
The IUPAC name of (5-amino-2-methylphenyl)methyl-carboxycarbamic acid (CID 18622164) is (5-amino-2-methylphenyl)methyl-carboxycarbamic acid.
What is the SMILES notation for (5-amino-2-methylphenyl)methyl-carboxycarbamic acid?
The canonical SMILES for (5-amino-2-methylphenyl)methyl-carboxycarbamic acid is Cc1ccc(N)cc1CN(C(=O)O)C(=O)O.
What is the InChIKey of (5-amino-2-methylphenyl)methyl-carboxycarbamic acid?
The InChIKey is HSLKHUFDFGOKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6-2-3-8(11)4-7(6)5-12(9(13)14)10(15)16/h2-4H,5,11H2,1H3,(H,13,14)(H,15,16).
What are the key properties of (5-amino-2-methylphenyl)methyl-carboxycarbamic acid?
(5-amino-2-methylphenyl)methyl-carboxycarbamic acid has a molecular weight of 224.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)methyl-carboxycarbamic acid is sourced from PubChem (CID 18622164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).