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

C16H21ClN2O — CID 154845277

IUPAC(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccccc2Cl)CCC1CN
InChIInChI=1S/C16H21ClN2O/c1-12-11-19(9-8-14(12)10-18)16(20)7-6-13-4-2-3-5-15(13)17/h2-7,12,14H,8-11,18H2,1H3/b7-6+
InChIKeyINEWZPHWKRZEIP-VOTSOKGWSA-N
MW292.81 g/mol
LogP2.80
Rot. Bonds3

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

(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 154845277) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID154845277
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccccc2Cl)CCC1CN
InChIInChI=1S/C16H21ClN2O/c1-12-11-19(9-8-14(12)10-18)16(20)7-6-13-4-2-3-5-15(13)17/h2-7,12,14H,8-11,18H2,1H3/b7-6+
InChIKeyINEWZPHWKRZEIP-VOTSOKGWSA-N
XLogP2.80
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 ≤ 52.80
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

(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
methyl 2-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264285
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636248
2-[4-[3-(2-chlorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 77133316
(E)-3-(2-chlorophenyl)-1-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]prop-2-en-1-one
CID 90566244
(E)-3-(2-chlorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 90505090
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
CID 126784156
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6103873
(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456076
3-(2-chlorophenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 171136723

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 154845277) is (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccccc2Cl)CCC1CN.
What is the InChIKey of (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is INEWZPHWKRZEIP-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-12-11-19(9-8-14(12)10-18)16(20)7-6-13-4-2-3-5-15(13)17/h2-7,12,14H,8-11,18H2,1H3/b7-6+.
What are the key properties of (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 292.81 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 154845277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).