2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C13H27BrN2 — CID 103190635

IUPAC2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(CC1(CBr)CCC1)C(C)CN(C)C
InChIInChI=1S/C13H27BrN2/c1-5-16(12(2)9-15(3)4)11-13(10-14)7-6-8-13/h12H,5-11H2,1-4H3
InChIKeyISQNKZCALIZSAL-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.82
Rot. Bonds7

About 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103190635) has the molecular formula C13H27BrN2 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103190635
Molecular FormulaC13H27BrN2
Molecular Weight291.28 g/mol
Exact Mass290.14
IUPAC Name2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(CC1(CBr)CCC1)C(C)CN(C)C
InChIInChI=1S/C13H27BrN2/c1-5-16(12(2)9-15(3)4)11-13(10-14)7-6-8-13/h12H,5-11H2,1-4H3
InChIKeyISQNKZCALIZSAL-UHFFFAOYSA-N
XLogP2.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-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 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103190635) is 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(CC1(CBr)CCC1)C(C)CN(C)C.
What is the InChIKey of 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is ISQNKZCALIZSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrN2/c1-5-16(12(2)9-15(3)4)11-13(10-14)7-6-8-13/h12H,5-11H2,1-4H3.
What are the key properties of 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 291.28 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-(bromomethyl)cyclobutyl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103190635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).