N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine

C11H11BrClN — CID 155568339

IUPACN-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(Cl)cc1Br
InChIInChI=1S/C11H11BrClN/c1-3-6-14(2)8-9-4-5-10(13)7-11(9)12/h1,4-5,7H,6,8H2,2H3
InChIKeyDGWQIRNLHOPUGQ-UHFFFAOYSA-N
MW272.57 g/mol
LogP3.17
Rot. Bonds3

About N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine

N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine (PubChem CID 155568339) has the molecular formula C11H11BrClN and a molecular weight of 272.57 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine
PubChem CID155568339
Molecular FormulaC11H11BrClN
Molecular Weight272.57 g/mol
Exact Mass270.98
IUPAC NameN-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(Cl)cc1Br
InChIInChI=1S/C11H11BrClN/c1-3-6-14(2)8-9-4-5-10(13)7-11(9)12/h1,4-5,7H,6,8H2,2H3
InChIKeyDGWQIRNLHOPUGQ-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Chlorobenzyl)-N-methyl-2-propinylamine
CID 60670247
Benzylamine, N-(2-bromoethyl)-p-chloro-N-ethyl-
CID 29857
(2-Bromo-4-chlorophenyl)methanamine hydrochloride
CID 127264608
n-(2-Bromobenzyl)-n-methylprop-2-yn-1-amine
CID 13430
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine
CID 155549462
[(2-Bromo-4-chlorophenyl)methyl](methyl)amine hydrochloride
CID 165946160
(2-Bromo-4-chlorophenyl)methanamine
CID 57794106
[(2-Bromo-4-chlorophenyl)methyl](methyl)amine
CID 59682880
N-[(2-bromophenyl)methyl]-3-chloro-N-methylpropan-1-amine
CID 38539
N-[(2-bromophenyl)methyl]-3-chloro-N-ethylpropan-1-amine
CID 38541
N-[(2-bromophenyl)methyl]-3-chloro-N-propylpropan-1-amine
CID 38547
N-[(2-bromophenyl)methyl]-4-chloro-N-ethylbutan-1-amine
CID 38555

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine (CID 155568339) is N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)Cc1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is DGWQIRNLHOPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN/c1-3-6-14(2)8-9-4-5-10(13)7-11(9)12/h1,4-5,7H,6,8H2,2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine?
N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 272.57 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 155568339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).