N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline

C14H14BrClN2 — CID 104811172

IUPACN-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline
SMILESClCCc1ccc(NCc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H14BrClN2/c15-12-3-6-14(17-9-12)10-18-13-4-1-11(2-5-13)7-8-16/h1-6,9,18H,7-8,10H2
InChIKeyIIUPYGWJZUFNMA-UHFFFAOYSA-N
MW325.64 g/mol
LogP4.24
Rot. Bonds5

About N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline

N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline (PubChem CID 104811172) has the molecular formula C14H14BrClN2 and a molecular weight of 325.64 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline
PubChem CID104811172
Molecular FormulaC14H14BrClN2
Molecular Weight325.64 g/mol
Exact Mass324.00
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline
SMILESClCCc1ccc(NCc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H14BrClN2/c15-12-3-6-14(17-9-12)10-18-13-4-1-11(2-5-13)7-8-16/h1-6,9,18H,7-8,10H2
InChIKeyIIUPYGWJZUFNMA-UHFFFAOYSA-N
XLogP4.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-pyridinyl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572987
N-[(5-methyl-2-pyridinyl)methyl]-4-propylaniline
CID 81311656
N-[(5-bromo-2-pyridinyl)methyl]-2,6-dichloroaniline
CID 65467806
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-methoxyaniline
CID 79479390
4-(2-chloroethyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644372
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
CID 79767441
N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine
CID 106353967
N-[(5-bromo-2-pyridinyl)methyl]-1-[3-(chloromethyl)phenyl]methanamine
CID 113455886
5-bromo-N-[(5-chloro-2-pyridinyl)methyl]pyrimidin-2-amine
CID 122156984
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
N-[(5-bromo-2-pyridinyl)methyl]-2-chloro-5-methylaniline
CID 113344581
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
CID 107632508

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline (CID 104811172) is N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline is ClCCc1ccc(NCc2ccc(Br)cn2)cc1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline?
The InChIKey is IIUPYGWJZUFNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2/c15-12-3-6-14(17-9-12)10-18-13-4-1-11(2-5-13)7-8-16/h1-6,9,18H,7-8,10H2.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline?
N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline has a molecular weight of 325.64 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-4-(2-chloroethyl)aniline is sourced from PubChem (CID 104811172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).