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

C17H18BrClN2 — CID 81251895

IUPAC2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESClc1ccc(NCc2ccc(N3CCCC3)cc2)c(Br)c1
InChIInChI=1S/C17H18BrClN2/c18-16-11-14(19)5-8-17(16)20-12-13-3-6-15(7-4-13)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12H2
InChIKeyDLSFOIFTYKIETF-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.31
Rot. Bonds4

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

2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline (PubChem CID 81251895) has the molecular formula C17H18BrClN2 and a molecular weight of 365.70 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
PubChem CID81251895
Molecular FormulaC17H18BrClN2
Molecular Weight365.70 g/mol
Exact Mass364.03
IUPAC Name2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
SMILESClc1ccc(NCc2ccc(N3CCCC3)cc2)c(Br)c1
InChIInChI=1S/C17H18BrClN2/c18-16-11-14(19)5-8-17(16)20-12-13-3-6-15(7-4-13)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12H2
InChIKeyDLSFOIFTYKIETF-UHFFFAOYSA-N
XLogP5.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.70
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43775985
2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
CID 81270333
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
2-bromo-4-chloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 81264245
2-chloro-5-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 107630649
2-bromo-4-chloro-N-(naphthalen-2-ylmethyl)aniline
CID 81262877
N-[4-[(2-bromo-4-chloroanilino)methyl]phenyl]acetamide
CID 81264226
2-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyridin-3-amine
CID 43782444
2-bromo-4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]aniline
CID 81264495
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943058
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]pyridin-3-amine
CID 104819734

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline (CID 81251895) is 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline is Clc1ccc(NCc2ccc(N3CCCC3)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
The InChIKey is DLSFOIFTYKIETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2/c18-16-11-14(19)5-8-17(16)20-12-13-3-6-15(7-4-13)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12H2.
What are the key properties of 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline?
2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline has a molecular weight of 365.70 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 81251895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).