4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline

C16H24ClN3 — CID 79583365

IUPAC4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1ccc(Cl)cc1CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H24ClN3/c17-14-4-5-16(18)13(10-14)11-19-9-6-15(12-19)20-7-2-1-3-8-20/h4-5,10,15H,1-3,6-9,11-12,18H2
InChIKeyGKUCDDINEWXYED-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.98
Rot. Bonds3

About 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline

4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline (PubChem CID 79583365) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
PubChem CID79583365
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC Name4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
SMILESNc1ccc(Cl)cc1CN1CCC(N2CCCCC2)C1
InChIInChI=1S/C16H24ClN3/c17-14-4-5-16(18)13(10-14)11-19-9-6-15(12-19)20-7-2-1-3-8-20/h4-5,10,15H,1-3,6-9,11-12,18H2
InChIKeyGKUCDDINEWXYED-UHFFFAOYSA-N
XLogP2.98
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
4-fluoro-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]aniline
CID 61216485
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
3-bromo-4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 63171631
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63171616
2,6-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993757
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79582573
3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 55157982
[5-fluoro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 63289543
[4-chloro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63172008
4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79582865

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline (CID 79583365) is 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline is Nc1ccc(Cl)cc1CN1CCC(N2CCCCC2)C1.
What is the InChIKey of 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is GKUCDDINEWXYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c17-14-4-5-16(18)13(10-14)11-19-9-6-15(12-19)20-7-2-1-3-8-20/h4-5,10,15H,1-3,6-9,11-12,18H2.
What are the key properties of 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline?
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 293.84 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 79583365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).