2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide

C15H21BrN2O — CID 107583536

IUPAC2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2CCCCC2CN)c1
InChIInChI=1S/C15H21BrN2O/c1-10-6-12(16)8-13(7-10)18-15(19)14-5-3-2-4-11(14)9-17/h6-8,11,14H,2-5,9,17H2,1H3,(H,18,19)
InChIKeyMTHBCHRHELXRDD-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.46
Rot. Bonds3

About 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide

2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 107583536) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide
PubChem CID107583536
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2CCCCC2CN)c1
InChIInChI=1S/C15H21BrN2O/c1-10-6-12(16)8-13(7-10)18-15(19)14-5-3-2-4-11(14)9-17/h6-8,11,14H,2-5,9,17H2,1H3,(H,18,19)
InChIKeyMTHBCHRHELXRDD-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide (CID 107583536) is 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide is Cc1cc(Br)cc(NC(=O)C2CCCCC2CN)c1.
What is the InChIKey of 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is MTHBCHRHELXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-10-6-12(16)8-13(7-10)18-15(19)14-5-3-2-4-11(14)9-17/h6-8,11,14H,2-5,9,17H2,1H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide?
2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 325.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-bromo-5-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 107583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).