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

C11H13BrClN — CID 24835705

IUPACN-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride
SMILESC#CCN(C)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C11H12BrN.ClH/c1-3-7-13(2)9-10-5-4-6-11(12)8-10;/h1,4-6,8H,7,9H2,2H3;1H
InChIKeyNVKCGSQNKPIFRR-UHFFFAOYSA-N
MW274.59 g/mol
LogP2.94
Rot. Bonds3

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

N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride (PubChem CID 24835705) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride
PubChem CID24835705
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC NameN-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride
SMILESC#CCN(C)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C11H12BrN.ClH/c1-3-7-13(2)9-10-5-4-6-11(12)8-10;/h1,4-6,8H,7,9H2,2H3;1H
InChIKeyNVKCGSQNKPIFRR-UHFFFAOYSA-N
XLogP2.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride (CID 24835705) is N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride is C#CCN(C)Cc1cccc(Br)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride?
The InChIKey is NVKCGSQNKPIFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN.ClH/c1-3-7-13(2)9-10-5-4-6-11(12)8-10;/h1,4-6,8H,7,9H2,2H3;1H.
What are the key properties of N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride?
N-[(3-bromophenyl)methyl]-N-methylprop-2-yn-1-amine;hydrochloride has a molecular weight of 274.59 g/mol, XLogP of 2.94, 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;hydrochloride is sourced from PubChem (CID 24835705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).