benzoic acid;1,2-dimethylcyclohexan-1-amine

C15H23NO2 — CID 173305473

IUPACbenzoic acid;1,2-dimethylcyclohexan-1-amine
SMILESCC1CCCCC1(C)N.O=C(O)c1ccccc1
InChIInChI=1S/C8H17N.C7H6O2/c1-7-5-3-4-6-8(7,2)9;8-7(9)6-4-2-1-3-5-6/h7H,3-6,9H2,1-2H3;1-5H,(H,8,9)
InChIKeySFVQVKFJHSXFHF-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.30
Rot. Bonds1

About benzoic acid;1,2-dimethylcyclohexan-1-amine

benzoic acid;1,2-dimethylcyclohexan-1-amine (PubChem CID 173305473) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is benzoic acid;1,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Namebenzoic acid;1,2-dimethylcyclohexan-1-amine
PubChem CID173305473
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namebenzoic acid;1,2-dimethylcyclohexan-1-amine
SMILESCC1CCCCC1(C)N.O=C(O)c1ccccc1
InChIInChI=1S/C8H17N.C7H6O2/c1-7-5-3-4-6-8(7,2)9;8-7(9)6-4-2-1-3-5-6/h7H,3-6,9H2,1-2H3;1-5H,(H,8,9)
InChIKeySFVQVKFJHSXFHF-UHFFFAOYSA-N
XLogP3.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-Methyl-4-carboxyphenylglycine
CID 1222
(S)-alpha-methyl-4-carboxyphenylglycine
CID 446355
Benzoic acid, compd. with cyclohexanamine (1:1)
CID 197016
2-Isopropylbenzoic acid
CID 17099
alpha-Methyl-3-carboxyphenylalanine
CID 128015
4-(1-Amino-1-carboxypropyl)benzoic acid
CID 3937355
2-Stilbenecarboxylic acid, (E)-
CID 826316
2-cyclohexylbenzoic Acid
CID 7020572
Stilbene-2-carboxylic
CID 223057
2-Hex-1-enylbenzoic acid
CID 53649540
4-(trans-4-Ethylcyclohexyl)benzoic acid
CID 13955174
4-(2-Carbamoylethyl)benzoic acid
CID 16640898

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1,2-dimethylcyclohexan-1-amine?
The IUPAC name of benzoic acid;1,2-dimethylcyclohexan-1-amine (CID 173305473) is benzoic acid;1,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for benzoic acid;1,2-dimethylcyclohexan-1-amine?
The canonical SMILES for benzoic acid;1,2-dimethylcyclohexan-1-amine is CC1CCCCC1(C)N.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1,2-dimethylcyclohexan-1-amine?
The InChIKey is SFVQVKFJHSXFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C7H6O2/c1-7-5-3-4-6-8(7,2)9;8-7(9)6-4-2-1-3-5-6/h7H,3-6,9H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;1,2-dimethylcyclohexan-1-amine?
benzoic acid;1,2-dimethylcyclohexan-1-amine has a molecular weight of 249.35 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 173305473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).