1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine

C16H25ClN2 — CID 60857570

IUPAC1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine
SMILESCCCC(NCC1CCN(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2/c1-3-4-16(14-5-7-15(17)8-6-14)18-11-13-9-10-19(2)12-13/h5-8,13,16,18H,3-4,9-12H2,1-2H3
InChIKeyZONFKULGFQRROS-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine

1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine (PubChem CID 60857570) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine
PubChem CID60857570
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine
SMILESCCCC(NCC1CCN(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2/c1-3-4-16(14-5-7-15(17)8-6-14)18-11-13-9-10-19(2)12-13/h5-8,13,16,18H,3-4,9-12H2,1-2H3
InChIKeyZONFKULGFQRROS-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylbutan-1-amine
CID 60856064
1-(4-chlorophenyl)-N-[(4-ethylcyclohexyl)methyl]butan-1-amine
CID 63451823
1-(4-chlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]butan-1-amine
CID 63456110
1-(4-chlorophenyl)-N-(thiolan-3-ylmethyl)butan-1-amine
CID 107166601
1-(4-chlorophenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]butan-1-amine
CID 63454919
1-(4-chlorophenyl)-N-(2-cyclopentylethyl)butan-1-amine
CID 63450134
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethyl)butan-1-amine
CID 63454308
N-[(1-methylpyrrolidin-3-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 60856073
1-(4-chlorophenyl)-N-(oxan-2-ylmethyl)butan-1-amine
CID 55014326
3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile
CID 55117722
(1S)-1-(4-chlorophenyl)-2-methoxy-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]ethanamine
CID 124627015
N'-[1-(4-chlorophenyl)butyl]ethane-1,2-diamine
CID 60888732

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine (CID 60857570) is 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine is CCCC(NCC1CCN(C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine?
The InChIKey is ZONFKULGFQRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-3-4-16(14-5-7-15(17)8-6-14)18-11-13-9-10-19(2)12-13/h5-8,13,16,18H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine?
1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine has a molecular weight of 280.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 60857570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).