2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline

C18H21ClN2 — CID 107630649

IUPAC2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESCc1ccc(Cl)c(NCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C18H21ClN2/c1-14-4-9-17(19)18(12-14)20-13-15-5-7-16(8-6-15)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3
InChIKeyFPHKINAQOFJIBD-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.86
Rot. Bonds4

About 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline

2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline (PubChem CID 107630649) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
PubChem CID107630649
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESCc1ccc(Cl)c(NCc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C18H21ClN2/c1-14-4-9-17(19)18(12-14)20-13-15-5-7-16(8-6-15)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3
InChIKeyFPHKINAQOFJIBD-UHFFFAOYSA-N
XLogP4.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-chloro-5-methylaniline
CID 83290853
2-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-methylaniline
CID 107634326
5-chloro-2-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43775985
2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43766097
2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 81251895
3-bromo-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 107582113
2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-3-amine
CID 43782444
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
2-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 107631106
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The IUPAC name of 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline (CID 107630649) is 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The canonical SMILES for 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline is Cc1ccc(Cl)c(NCc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The InChIKey is FPHKINAQOFJIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-14-4-9-17(19)18(12-14)20-13-15-5-7-16(8-6-15)21-10-2-3-11-21/h4-9,12,20H,2-3,10-11,13H2,1H3.
What are the key properties of 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline has a molecular weight of 300.83 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 107630649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).