N-bromo-N-propylpropan-1-amine

C6H14BrN — CID 118574518

IUPACN-bromo-N-propylpropan-1-amine
SMILESCCCN(Br)CCC
InChIInChI=1S/C6H14BrN/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3
InChIKeyVMYCCOJHXFVRSP-UHFFFAOYSA-N
MW180.09 g/mol
LogP2.42
Rot. Bonds4

About N-bromo-N-propylpropan-1-amine

N-bromo-N-propylpropan-1-amine (PubChem CID 118574518) has the molecular formula C6H14BrN and a molecular weight of 180.09 g/mol. Its IUPAC name is N-bromo-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-bromo-N-propylpropan-1-amine
PubChem CID118574518
Molecular FormulaC6H14BrN
Molecular Weight180.09 g/mol
Exact Mass179.03
IUPAC NameN-bromo-N-propylpropan-1-amine
SMILESCCCN(Br)CCC
InChIInChI=1S/C6H14BrN/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3
InChIKeyVMYCCOJHXFVRSP-UHFFFAOYSA-N
XLogP2.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-bromo-N-propylpropan-1-amine 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-bromo-N-propylpropan-1-amine?
The IUPAC name of N-bromo-N-propylpropan-1-amine (CID 118574518) is N-bromo-N-propylpropan-1-amine.
What is the SMILES notation for N-bromo-N-propylpropan-1-amine?
The canonical SMILES for N-bromo-N-propylpropan-1-amine is CCCN(Br)CCC.
What is the InChIKey of N-bromo-N-propylpropan-1-amine?
The InChIKey is VMYCCOJHXFVRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BrN/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3.
What are the key properties of N-bromo-N-propylpropan-1-amine?
N-bromo-N-propylpropan-1-amine has a molecular weight of 180.09 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-propylpropan-1-amine is sourced from PubChem (CID 118574518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).