2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C14H22BrClN2 — CID 114064478

IUPAC2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(CBr)c(Cl)c1)C(C)CN(C)C
InChIInChI=1S/C14H22BrClN2/c1-5-18(11(2)10-17(3)4)13-7-6-12(9-15)14(16)8-13/h6-8,11H,5,9-10H2,1-4H3
InChIKeyFBISAWIUHAZLBZ-UHFFFAOYSA-N
MW333.70 g/mol
LogP4.01
Rot. Bonds6

About 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 114064478) has the molecular formula C14H22BrClN2 and a molecular weight of 333.70 g/mol. Its IUPAC name is 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID114064478
Molecular FormulaC14H22BrClN2
Molecular Weight333.70 g/mol
Exact Mass332.07
IUPAC Name2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(CBr)c(Cl)c1)C(C)CN(C)C
InChIInChI=1S/C14H22BrClN2/c1-5-18(11(2)10-17(3)4)13-7-6-12(9-15)14(16)8-13/h6-8,11H,5,9-10H2,1-4H3
InChIKeyFBISAWIUHAZLBZ-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-[4-(bromomethyl)-3-chlorophenyl]-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

Related Compounds

2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
4-(bromomethyl)-3-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 114064460
4-(aminomethyl)-3-chloro-N-ethyl-N-propan-2-ylaniline
CID 62946685
2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190010
3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 114064614
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethylbenzene-1,3-diamine
CID 103187647
1-[2-amino-5-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanone
CID 103187601
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529
4-[1-(dimethylamino)propan-2-yl-ethylamino]benzaldehyde
CID 103189615
4-N-[1-(dimethylamino)propan-2-yl]-4-N-ethyl-2-propan-2-yloxybenzene-1,4-diamine
CID 103187566
2-N-[5-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190004
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 114064478) is 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1ccc(CBr)c(Cl)c1)C(C)CN(C)C.
What is the InChIKey of 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is FBISAWIUHAZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrClN2/c1-5-18(11(2)10-17(3)4)13-7-6-12(9-15)14(16)8-13/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 333.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 114064478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).