N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine

C11H11BrClN — CID 115908797

IUPACN-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H11BrClN/c1-2-3-6-14-8-9-4-5-11(13)10(12)7-9/h4-5,7,14H,6,8H2,1H3
InChIKeyIOGUYTRXAFPYGN-UHFFFAOYSA-N
MW272.57 g/mol
LogP3.22
Rot. Bonds3

About N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine

N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine (PubChem CID 115908797) has the molecular formula C11H11BrClN and a molecular weight of 272.57 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine
PubChem CID115908797
Molecular FormulaC11H11BrClN
Molecular Weight272.57 g/mol
Exact Mass270.98
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H11BrClN/c1-2-3-6-14-8-9-4-5-11(13)10(12)7-9/h4-5,7,14H,6,8H2,1H3
InChIKeyIOGUYTRXAFPYGN-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 83232246
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180583
N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine
CID 130617331
N-[(3,4-difluorophenyl)methyl]but-2-yn-1-amine
CID 62311938
N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83230110
3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 83230108
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115904861
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methylaniline
CID 83235718

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine (CID 115908797) is N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine is CC#CCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine?
The InChIKey is IOGUYTRXAFPYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN/c1-2-3-6-14-8-9-4-5-11(13)10(12)7-9/h4-5,7,14H,6,8H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine?
N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine has a molecular weight of 272.57 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 115908797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).