1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one

C16H21ClN2O — CID 77015416

IUPAC1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCC1CCCN(C(=O)C=Cc2ccc(Cl)cc2)C1CN
InChIInChI=1S/C16H21ClN2O/c1-12-3-2-10-19(15(12)11-18)16(20)9-6-13-4-7-14(17)8-5-13/h4-9,12,15H,2-3,10-11,18H2,1H3
InChIKeyVYPQERCLEAJXNH-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.94
Rot. Bonds3

About 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 77015416) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID77015416
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCC1CCCN(C(=O)C=Cc2ccc(Cl)cc2)C1CN
InChIInChI=1S/C16H21ClN2O/c1-12-3-2-10-19(15(12)11-18)16(20)9-6-13-4-7-14(17)8-5-13/h4-9,12,15H,2-3,10-11,18H2,1H3
InChIKeyVYPQERCLEAJXNH-UHFFFAOYSA-N
XLogP2.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 126794570
4-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126786221
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 126791895
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 154762891
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124692004
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 77015376
(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 115491830
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 77015416) is 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is CC1CCCN(C(=O)C=Cc2ccc(Cl)cc2)C1CN.
What is the InChIKey of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is VYPQERCLEAJXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-12-3-2-10-19(15(12)11-18)16(20)9-6-13-4-7-14(17)8-5-13/h4-9,12,15H,2-3,10-11,18H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 292.81 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 77015416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).