3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline

C16H18ClN3 — CID 19644356

IUPAC3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline
SMILESClc1cc(NCc2cccnc2)ccc1N1CCCC1
InChIInChI=1S/C16H18ClN3/c17-15-10-14(19-12-13-4-3-7-18-11-13)5-6-16(15)20-8-1-2-9-20/h3-7,10-11,19H,1-2,8-9,12H2
InChIKeyLTTYZLHFFBNXAH-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.95
Rot. Bonds4

About 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline

3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline (PubChem CID 19644356) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline
PubChem CID19644356
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline
SMILESClc1cc(NCc2cccnc2)ccc1N1CCCC1
InChIInChI=1S/C16H18ClN3/c17-15-10-14(19-12-13-4-3-7-18-11-13)5-6-16(15)20-8-1-2-9-20/h3-7,10-11,19H,1-2,8-9,12H2
InChIKeyLTTYZLHFFBNXAH-UHFFFAOYSA-N
XLogP3.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline
CID 19644384
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
2,6-dichloro-4-(pyridin-3-ylmethylamino)phenol
CID 18778349
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
N-(4-piperidin-1-ylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213203
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
2,6-dichloro-N-(pyridin-3-ylmethyl)aniline
CID 913968
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929341
1-[3-(azepan-1-yl)-4-fluorophenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 84753243
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
N-benzyl-3-fluoro-4-piperidin-1-ylaniline
CID 70256130

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline?
The IUPAC name of 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline (CID 19644356) is 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline is Clc1cc(NCc2cccnc2)ccc1N1CCCC1.
What is the InChIKey of 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline?
The InChIKey is LTTYZLHFFBNXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c17-15-10-14(19-12-13-4-3-7-18-11-13)5-6-16(15)20-8-1-2-9-20/h3-7,10-11,19H,1-2,8-9,12H2.
What are the key properties of 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline?
3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline has a molecular weight of 287.79 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 19644356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).