N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine

C12H14BrN — CID 155559495

IUPACN-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)CCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN/c1-3-9-14(2)10-8-11-4-6-12(13)7-5-11/h1,4-7H,8-10H2,2H3
InChIKeyJLWHQMCMIVFQPY-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.56
Rot. Bonds4

About N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine

N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine (PubChem CID 155559495) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine
PubChem CID155559495
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC NameN-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)CCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN/c1-3-9-14(2)10-8-11-4-6-12(13)7-5-11/h1,4-7H,8-10H2,2H3
InChIKeyJLWHQMCMIVFQPY-UHFFFAOYSA-N
XLogP2.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine (CID 155559495) is N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine is C#CCN(C)CCc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine?
The InChIKey is JLWHQMCMIVFQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-9-14(2)10-8-11-4-6-12(13)7-5-11/h1,4-7H,8-10H2,2H3.
What are the key properties of N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine?
N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine has a molecular weight of 252.16 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 155559495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).