2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine

C10H13BrClN — CID 106869920

IUPAC2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCBr)c(Cl)c1
InChIInChI=1S/C10H13BrClN/c1-8-2-3-9(10(12)6-8)7-13-5-4-11/h2-3,6,13H,4-5,7H2,1H3
InChIKeyYGLJWRRDURGETH-UHFFFAOYSA-N
MW262.58 g/mol
LogP3.13
Rot. Bonds4

About 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine

2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine (PubChem CID 106869920) has the molecular formula C10H13BrClN and a molecular weight of 262.58 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
PubChem CID106869920
Molecular FormulaC10H13BrClN
Molecular Weight262.58 g/mol
Exact Mass260.99
IUPAC Name2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCBr)c(Cl)c1
InChIInChI=1S/C10H13BrClN/c1-8-2-3-9(10(12)6-8)7-13-5-4-11/h2-3,6,13H,4-5,7H2,1H3
InChIKeyYGLJWRRDURGETH-UHFFFAOYSA-N
XLogP3.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-chloro-4-methylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 106861235
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
N-[(2-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106862000
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
N-[2-[(2-chloro-4-methylphenyl)methylamino]ethyl]methanesulfonamide
CID 106862330
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
2-[(2-chloro-4-methylphenyl)methylamino]acetic acid
CID 106865112
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762
1-(2-chloro-4-methylphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 106862383
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine (CID 106869920) is 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine is Cc1ccc(CNCCBr)c(Cl)c1.
What is the InChIKey of 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine?
The InChIKey is YGLJWRRDURGETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN/c1-8-2-3-9(10(12)6-8)7-13-5-4-11/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine?
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine has a molecular weight of 262.58 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 106869920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).