4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine

C13H19BrN2O — CID 43746293

IUPAC4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCC1CCOC1
InChIInChI=1S/C13H19BrN2O/c1-16(2)13-4-3-11(14)7-12(13)15-8-10-5-6-17-9-10/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyZTVRDHVHLUIUEU-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.96
Rot. Bonds4

About 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine

4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine (PubChem CID 43746293) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine
PubChem CID43746293
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCC1CCOC1
InChIInChI=1S/C13H19BrN2O/c1-16(2)13-4-3-11(14)7-12(13)15-8-10-5-6-17-9-10/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyZTVRDHVHLUIUEU-UHFFFAOYSA-N
XLogP2.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-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

5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
CID 63740223
4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192873
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 104843497
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
3-bromo-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 104776871
5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
CID 114895502
N,N,4-trimethyl-3-(oxolan-3-ylmethylamino)benzamide
CID 43695009
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
4-bromo-2-N-[(4-bromothiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746316
5-bromo-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 47179450
4-bromo-2-N-(1-cyclopropylethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746274

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine (CID 43746293) is 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine is CN(C)c1ccc(Br)cc1NCC1CCOC1.
What is the InChIKey of 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is ZTVRDHVHLUIUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-16(2)13-4-3-11(14)7-12(13)15-8-10-5-6-17-9-10/h3-4,7,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 299.21 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 43746293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).