N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine

C12H14BrN — CID 155534063

IUPACN-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine
SMILESCC#CCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN/c1-3-4-9-14(2)10-11-5-7-12(13)8-6-11/h5-8H,9-10H2,1-2H3
InChIKeyCEMSFHKPGDSXDC-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.90
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine

N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine (PubChem CID 155534063) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine
PubChem CID155534063
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC NameN-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine
SMILESCC#CCN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN/c1-3-4-9-14(2)10-11-5-7-12(13)8-6-11/h5-8H,9-10H2,1-2H3
InChIKeyCEMSFHKPGDSXDC-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.90
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

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CID 4688
Bretylium
CID 2431
N-(2-chloroethyl)-N-ethyl-2-bromobenzylamine
CID 3172
2-Bromo-N-methylbenzylamine
CID 522360
N,N-dimethyl-2-bromophenylethylamine
CID 151465
1-[(2-Bromophenyl)methyl]-4-methylpiperazine
CID 763870
4-Bromo-N,N-dimethylbenzylamine
CID 235757
Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
Benzenemethanamine, 4-bromo-N-methyl-
CID 485400
1-[(4-Bromophenyl)methyl]piperazine
CID 876494
(2-(4-Bromophenyl)ethyl)dimethylamine
CID 10751802

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine (CID 155534063) is N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine is CC#CCN(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine?
The InChIKey is CEMSFHKPGDSXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-4-9-14(2)10-11-5-7-12(13)8-6-11/h5-8H,9-10H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine?
N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine has a molecular weight of 252.16 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methylbut-2-yn-1-amine is sourced from PubChem (CID 155534063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).