azocan-1-yl-(3-methylphenyl)methanone

C15H21NO — CID 3308040

IUPACazocan-1-yl-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCCC2)c1
InChIInChI=1S/C15H21NO/c1-13-8-7-9-14(12-13)15(17)16-10-5-3-2-4-6-11-16/h7-9,12H,2-6,10-11H2,1H3
InChIKeyKIOZZOJNHBEIGW-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.40
Rot. Bonds1

About azocan-1-yl-(3-methylphenyl)methanone

azocan-1-yl-(3-methylphenyl)methanone (PubChem CID 3308040) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is azocan-1-yl-(3-methylphenyl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(3-methylphenyl)methanone
PubChem CID3308040
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Nameazocan-1-yl-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCCCCC2)c1
InChIInChI=1S/C15H21NO/c1-13-8-7-9-14(12-13)15(17)16-10-5-3-2-4-6-11-16/h7-9,12H,2-6,10-11H2,1H3
InChIKeyKIOZZOJNHBEIGW-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
CID 17198989
(3-methylphenyl)-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 141155816
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(3-methylphenyl)methanone?
The IUPAC name of azocan-1-yl-(3-methylphenyl)methanone (CID 3308040) is azocan-1-yl-(3-methylphenyl)methanone.
What is the SMILES notation for azocan-1-yl-(3-methylphenyl)methanone?
The canonical SMILES for azocan-1-yl-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCCCCC2)c1.
What is the InChIKey of azocan-1-yl-(3-methylphenyl)methanone?
The InChIKey is KIOZZOJNHBEIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-13-8-7-9-14(12-13)15(17)16-10-5-3-2-4-6-11-16/h7-9,12H,2-6,10-11H2,1H3.
What are the key properties of azocan-1-yl-(3-methylphenyl)methanone?
azocan-1-yl-(3-methylphenyl)methanone has a molecular weight of 231.34 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(3-methylphenyl)methanone is sourced from PubChem (CID 3308040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).