[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone

C15H20ClNO — CID 63622830

IUPAC[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C15H20ClNO/c1-12-3-2-9-17(10-8-12)15(18)14-6-4-13(11-16)5-7-14/h4-7,12H,2-3,8-11H2,1H3
InChIKeyHIIRUVAAGNVCDO-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.69
Rot. Bonds2

About [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone

[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone (PubChem CID 63622830) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
PubChem CID63622830
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C15H20ClNO/c1-12-3-2-9-17(10-8-12)15(18)14-6-4-13(11-16)5-7-14/h4-7,12H,2-3,8-11H2,1H3
InChIKeyHIIRUVAAGNVCDO-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
N'-hydroxy-4-(4-methylazepane-1-carbonyl)benzenecarboximidamide
CID 77002526
(4-methylazepan-1-yl)-[4-(propylamino)phenyl]methanone
CID 63626184
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
1-methyl-5-[(4S)-4-methylazepane-1-carbonyl]pyridin-2-one
CID 95591235
2-[4-(4-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179238
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone (CID 63622830) is [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccc(CCl)cc2)CC1.
What is the InChIKey of [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone?
The InChIKey is HIIRUVAAGNVCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-12-3-2-9-17(10-8-12)15(18)14-6-4-13(11-16)5-7-14/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone?
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone has a molecular weight of 265.78 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 63622830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).