(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone

C16H24N2O — CID 120634133

IUPAC(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CC(C)CCCC1C
InChIInChI=1S/C16H24N2O/c1-11-5-4-6-13(3)18(10-11)16(19)15-9-14(17)8-7-12(15)2/h7-9,11,13H,4-6,10,17H2,1-3H3
InChIKeyHCJNYCKLGRXLLK-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.23
Rot. Bonds1

About (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone

(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone (PubChem CID 120634133) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone
PubChem CID120634133
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CC(C)CCCC1C
InChIInChI=1S/C16H24N2O/c1-11-5-4-6-13(3)18(10-11)16(19)15-9-14(17)8-7-12(15)2/h7-9,11,13H,4-6,10,17H2,1-3H3
InChIKeyHCJNYCKLGRXLLK-UHFFFAOYSA-N
XLogP3.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 61289860
(5-amino-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60974941
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
(5-amino-2-methylphenyl)-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 120623273
5-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120621032
(5-bromo-2-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 65308017
[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 124575473
1-(5-amino-2-methylbenzoyl)-N-methylpiperidine-2-carboxamide;hydrochloride
CID 120622455
4-(5-amino-2-methylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one;hydrochloride
CID 120628552
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone?
The IUPAC name of (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone (CID 120634133) is (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone is Cc1ccc(N)cc1C(=O)N1CC(C)CCCC1C.
What is the InChIKey of (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone?
The InChIKey is HCJNYCKLGRXLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11-5-4-6-13(3)18(10-11)16(19)15-9-14(17)8-7-12(15)2/h7-9,11,13H,4-6,10,17H2,1-3H3.
What are the key properties of (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone?
(5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone has a molecular weight of 260.38 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-(2,6-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 120634133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).