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

C15H19ClN2O — CID 115491830

IUPAC(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCC1CC(CN)CN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O/c1-11-8-13(9-17)10-18(11)15(19)7-4-12-2-5-14(16)6-3-12/h2-7,11,13H,8-10,17H2,1H3/b7-4+
InChIKeyNZSJUHCOQCYTSZ-QPJJXVBHSA-N
MW278.78 g/mol
LogP2.55
Rot. Bonds3

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

(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 115491830) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID115491830
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCC1CC(CN)CN1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O/c1-11-8-13(9-17)10-18(11)15(19)7-4-12-2-5-14(16)6-3-12/h2-7,11,13H,8-10,17H2,1H3/b7-4+
InChIKeyNZSJUHCOQCYTSZ-QPJJXVBHSA-N
XLogP2.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.55
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)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 77015416
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-3-(4-bromophenyl)-1-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 11282299
(E)-3-(4-bromophenyl)-1-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 11487694
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103840455
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 113322421
(E)-3-(4-aminophenyl)-1-(2,5-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 115342884
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 113322480
3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 4517918

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 115491830) is (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is CC1CC(CN)CN1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is NZSJUHCOQCYTSZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11-8-13(9-17)10-18(11)15(19)7-4-12-2-5-14(16)6-3-12/h2-7,11,13H,8-10,17H2,1H3/b7-4+.
What are the key properties of (E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 278.78 g/mol, XLogP of 2.55, 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)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 115491830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).