hexane;methyl-(2-methylphenyl)carbamic acid

C15H25NO2 — CID 174980979

IUPAChexane;methyl-(2-methylphenyl)carbamic acid
SMILESCCCCCC.Cc1ccccc1N(C)C(=O)O
InChIInChI=1S/C9H11NO2.C6H14/c1-7-5-3-4-6-8(7)10(2)9(11)12;1-3-5-6-4-2/h3-6H,1-2H3,(H,11,12);3-6H2,1-2H3
InChIKeyRMVZNTSTLBXHEI-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.70
Rot. Bonds4

About hexane;methyl-(2-methylphenyl)carbamic acid

hexane;methyl-(2-methylphenyl)carbamic acid (PubChem CID 174980979) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is hexane;methyl-(2-methylphenyl)carbamic acid.

Molecular Properties

Compound Namehexane;methyl-(2-methylphenyl)carbamic acid
PubChem CID174980979
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Namehexane;methyl-(2-methylphenyl)carbamic acid
SMILESCCCCCC.Cc1ccccc1N(C)C(=O)O
InChIInChI=1S/C9H11NO2.C6H14/c1-7-5-3-4-6-8(7)10(2)9(11)12;1-3-5-6-4-2/h3-6H,1-2H3,(H,11,12);3-6H2,1-2H3
InChIKeyRMVZNTSTLBXHEI-UHFFFAOYSA-N
XLogP4.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexane;methyl-(2-methylphenyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexanoic acid;methyl-(2-methylphenyl)carbamic acid
CID 174982557
methyl-(2-methylphenyl)carbamic acid;pentanoic acid
CID 175069185
(2-butylphenyl)-methylcarbamic acid
CID 57194702
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
2-[carboxymethyl-[methyl-(2-methylphenyl)carbamoyl]amino]acetic acid
CID 63644818
7-(N,2-dimethylanilino)-7-oxoheptanoic acid
CID 59823939
N-[2-(N-dodecanoyl-2-methylanilino)ethyl]-N-(2-methylphenyl)dodecanamide
CID 4038839
N-methyl-N-(2-methylphenyl)carbamate
CID 21115000
2-amino-N-methyl-N-(2-methylphenyl)acetamide
CID 28794373
2-(dimethylamino)-N-methyl-N-(2-methylphenyl)acetamide
CID 21343400
5-(N,2-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 59823931
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644

Frequently Asked Questions

What is the IUPAC name of hexane;methyl-(2-methylphenyl)carbamic acid?
The IUPAC name of hexane;methyl-(2-methylphenyl)carbamic acid (CID 174980979) is hexane;methyl-(2-methylphenyl)carbamic acid.
What is the SMILES notation for hexane;methyl-(2-methylphenyl)carbamic acid?
The canonical SMILES for hexane;methyl-(2-methylphenyl)carbamic acid is CCCCCC.Cc1ccccc1N(C)C(=O)O.
What is the InChIKey of hexane;methyl-(2-methylphenyl)carbamic acid?
The InChIKey is RMVZNTSTLBXHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H14/c1-7-5-3-4-6-8(7)10(2)9(11)12;1-3-5-6-4-2/h3-6H,1-2H3,(H,11,12);3-6H2,1-2H3.
What are the key properties of hexane;methyl-(2-methylphenyl)carbamic acid?
hexane;methyl-(2-methylphenyl)carbamic acid has a molecular weight of 251.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;methyl-(2-methylphenyl)carbamic acid is sourced from PubChem (CID 174980979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).