N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

C14H31BrN2 — CID 65015744

IUPACN'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)CC(CBr)C(C)(C)C
InChIInChI=1S/C14H31BrN2/c1-7-8-17(10-9-16(5)6)12-13(11-15)14(2,3)4/h13H,7-12H2,1-6H3
InChIKeyZAVQIKKTFSJBQM-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.32
Rot. Bonds8

About N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine

N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (PubChem CID 65015744) has the molecular formula C14H31BrN2 and a molecular weight of 307.32 g/mol. Its IUPAC name is N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
PubChem CID65015744
Molecular FormulaC14H31BrN2
Molecular Weight307.32 g/mol
Exact Mass306.17
IUPAC NameN'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)CC(CBr)C(C)(C)C
InChIInChI=1S/C14H31BrN2/c1-7-8-17(10-9-16(5)6)12-13(11-15)14(2,3)4/h13H,7-12H2,1-6H3
InChIKeyZAVQIKKTFSJBQM-UHFFFAOYSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine 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'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine (CID 65015744) is N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)CC(CBr)C(C)(C)C.
What is the InChIKey of N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
The InChIKey is ZAVQIKKTFSJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31BrN2/c1-7-8-17(10-9-16(5)6)12-13(11-15)14(2,3)4/h13H,7-12H2,1-6H3.
What are the key properties of N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine?
N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine has a molecular weight of 307.32 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(bromomethyl)-3,3-dimethylbutyl]-N,N-dimethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 65015744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).