(4-methylazepan-1-yl)-(3-methylphenyl)methanone

C15H21NO — CID 84581250

IUPAC(4-methylazepan-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(C)CC2)c1
InChIInChI=1S/C15H21NO/c1-12-6-4-9-16(10-8-12)15(17)14-7-3-5-13(2)11-14/h3,5,7,11-12H,4,6,8-10H2,1-2H3
InChIKeyBKVKLJPJRQOTDB-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.26
Rot. Bonds1

About (4-methylazepan-1-yl)-(3-methylphenyl)methanone

(4-methylazepan-1-yl)-(3-methylphenyl)methanone (PubChem CID 84581250) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (4-methylazepan-1-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-methylazepan-1-yl)-(3-methylphenyl)methanone
PubChem CID84581250
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(4-methylazepan-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(C)CC2)c1
InChIInChI=1S/C15H21NO/c1-12-6-4-9-16(10-8-12)15(17)14-7-3-5-13(2)11-14/h3,5,7,11-12H,4,6,8-10H2,1-2H3
InChIKeyBKVKLJPJRQOTDB-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
N-cyclobutyl-N-[(4R)-1-(3-methylbenzoyl)azepan-4-yl]methanesulfonamide
CID 129333224
3-(4-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109050480
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
(4-ethenyl-3-methylphenyl)-[(4S)-4-methylazepan-1-yl]methanone
CID 143818940
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527

Frequently Asked Questions

What is the IUPAC name of (4-methylazepan-1-yl)-(3-methylphenyl)methanone?
The IUPAC name of (4-methylazepan-1-yl)-(3-methylphenyl)methanone (CID 84581250) is (4-methylazepan-1-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (4-methylazepan-1-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (4-methylazepan-1-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCC(C)CC2)c1.
What is the InChIKey of (4-methylazepan-1-yl)-(3-methylphenyl)methanone?
The InChIKey is BKVKLJPJRQOTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-6-4-9-16(10-8-12)15(17)14-7-3-5-13(2)11-14/h3,5,7,11-12H,4,6,8-10H2,1-2H3.
What are the key properties of (4-methylazepan-1-yl)-(3-methylphenyl)methanone?
(4-methylazepan-1-yl)-(3-methylphenyl)methanone has a molecular weight of 231.34 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylazepan-1-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 84581250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).