N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline

C17H18BrClN2 — CID 19644384

IUPACN-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline
SMILESClc1cc(NCc2cccc(Br)c2)ccc1N1CCCC1
InChIInChI=1S/C17H18BrClN2/c18-14-5-3-4-13(10-14)12-20-15-6-7-17(16(19)11-15)21-8-1-2-9-21/h3-7,10-11,20H,1-2,8-9,12H2
InChIKeyIIUJKUNUSYEXSN-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.31
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline

N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline (PubChem CID 19644384) has the molecular formula C17H18BrClN2 and a molecular weight of 365.70 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline
PubChem CID19644384
Molecular FormulaC17H18BrClN2
Molecular Weight365.70 g/mol
Exact Mass364.03
IUPAC NameN-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline
SMILESClc1cc(NCc2cccc(Br)c2)ccc1N1CCCC1
InChIInChI=1S/C17H18BrClN2/c18-14-5-3-4-13(10-14)12-20-15-6-7-17(16(19)11-15)21-8-1-2-9-21/h3-7,10-11,20H,1-2,8-9,12H2
InChIKeyIIUJKUNUSYEXSN-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_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline (CID 19644384) is N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline is Clc1cc(NCc2cccc(Br)c2)ccc1N1CCCC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline?
The InChIKey is IIUJKUNUSYEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2/c18-14-5-3-4-13(10-14)12-20-15-6-7-17(16(19)11-15)21-8-1-2-9-21/h3-7,10-11,20H,1-2,8-9,12H2.
What are the key properties of N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline?
N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline 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 N-[(3-bromophenyl)methyl]-3-chloro-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 19644384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).