N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine

C11H12BrN — CID 24835706

IUPACN-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cccc(Br)c1
InChIInChI=1S/C11H12BrN/c1-3-7-13(2)9-10-5-4-6-11(12)8-10/h1,4-6,8H,7,9H2,2H3
InChIKeyBENCDTCTOKFXTR-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.51
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine

N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine (PubChem CID 24835706) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine
PubChem CID24835706
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC NameN-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cccc(Br)c1
InChIInChI=1S/C11H12BrN/c1-3-7-13(2)9-10-5-4-6-11(12)8-10/h1,4-6,8H,7,9H2,2H3
InChIKeyBENCDTCTOKFXTR-UHFFFAOYSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 52.51
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-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine (CID 24835706) is N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)Cc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is BENCDTCTOKFXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-7-13(2)9-10-5-4-6-11(12)8-10/h1,4-6,8H,7,9H2,2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine?
N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 238.13 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 24835706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).