1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide

C16H23IN2O — CID 115441616

IUPAC1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide
SMILESCc1cc(I)ccc1NC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C16H23IN2O/c1-11-5-7-16(10-18,8-6-11)15(20)19-14-4-3-13(17)9-12(14)2/h3-4,9,11H,5-8,10,18H2,1-2H3,(H,19,20)
InChIKeyQPWHXANEZRIKCK-UHFFFAOYSA-N
MW386.28 g/mol
LogP3.69
Rot. Bonds3

About 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide

1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide (PubChem CID 115441616) has the molecular formula C16H23IN2O and a molecular weight of 386.28 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide
PubChem CID115441616
Molecular FormulaC16H23IN2O
Molecular Weight386.28 g/mol
Exact Mass386.09
IUPAC Name1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide
SMILESCc1cc(I)ccc1NC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C16H23IN2O/c1-11-5-7-16(10-18,8-6-11)15(20)19-14-4-3-13(17)9-12(14)2/h3-4,9,11H,5-8,10,18H2,1-2H3,(H,19,20)
InChIKeyQPWHXANEZRIKCK-UHFFFAOYSA-N
XLogP3.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-(3-fluoro-2-methylphenyl)-4-methylcyclohexane-1-carboxamide
CID 115441999
1-(aminomethyl)-N-(2,5-dibromophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441642
1-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)-4-methylcyclohexane-1-carboxamide
CID 115441980
1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
1-(aminomethyl)-N-(2-bromo-4-iodophenyl)cyclobutane-1-carboxamide
CID 114259927
1-(aminomethyl)-N-(2-chloro-4-iodophenyl)cyclobutane-1-carboxamide
CID 113311601
1-(aminomethyl)-N-(1,3-dimethylpyrazol-4-yl)-4-methylcyclohexane-1-carboxamide
CID 102805583
1-(aminomethyl)-N-(3,5-difluorophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441375
1-(aminomethyl)-N-(3-fluoro-5-methylphenyl)-4-methylcyclohexane-1-carboxamide
CID 115442356
1-(aminomethyl)-4-methyl-N-thiophen-3-ylcyclohexane-1-carboxamide
CID 113310541
1-(aminomethyl)-N-(4-methoxy-2-methylphenyl)cyclohexane-1-carboxamide
CID 62870974
1-(aminomethyl)-N-[4-(dimethylamino)phenyl]-4-methylcyclohexane-1-carboxamide
CID 115441564

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide (CID 115441616) is 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide is Cc1cc(I)ccc1NC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide?
The InChIKey is QPWHXANEZRIKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN2O/c1-11-5-7-16(10-18,8-6-11)15(20)19-14-4-3-13(17)9-12(14)2/h3-4,9,11H,5-8,10,18H2,1-2H3,(H,19,20).
What are the key properties of 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide?
1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide has a molecular weight of 386.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 115441616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).