[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone

C14H18ClNO — CID 43156245

IUPAC[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(CCl)cc2)C1
InChIInChI=1S/C14H18ClNO/c1-11-3-2-8-16(10-11)14(17)13-6-4-12(9-15)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyDVVRTUAFACUZGH-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.30
Rot. Bonds2

About [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone

[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 43156245) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID43156245
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(CCl)cc2)C1
InChIInChI=1S/C14H18ClNO/c1-11-3-2-8-16(10-11)14(17)13-6-4-12(9-15)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyDVVRTUAFACUZGH-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.30
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]-(4-methylazepan-1-yl)methanone
CID 63622830
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179236
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
1-[[4-(3-methylpiperidine-1-carbonyl)phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 53135470
1-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-4-propan-2-ylpiperazine-2,3-dione
CID 95092844
2-chloro-N'-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanimidamide
CID 169366004
[4-[(2-methylimidazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 46774905
2-(4-chlorophenyl)-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 45128141

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone (CID 43156245) is [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc(CCl)cc2)C1.
What is the InChIKey of [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is DVVRTUAFACUZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11-3-2-8-16(10-11)14(17)13-6-4-12(9-15)5-7-13/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone?
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 251.76 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 43156245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).