4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine

C13H22BrN3 — CID 28903102

IUPAC4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine
SMILESCN(C)CC(C)(C)CNc1ccc(Br)cc1N
InChIInChI=1S/C13H22BrN3/c1-13(2,9-17(3)4)8-16-12-6-5-10(14)7-11(12)15/h5-7,16H,8-9,15H2,1-4H3
InChIKeyPZYCJSOVVCHTPT-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.03
Rot. Bonds5

About 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine

4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine (PubChem CID 28903102) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine
PubChem CID28903102
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine
SMILESCN(C)CC(C)(C)CNc1ccc(Br)cc1N
InChIInChI=1S/C13H22BrN3/c1-13(2,9-17(3)4)8-16-12-6-5-10(14)7-11(12)15/h5-7,16H,8-9,15H2,1-4H3
InChIKeyPZYCJSOVVCHTPT-UHFFFAOYSA-N
XLogP3.03
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-methylbenzamide
CID 82989320
2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine
CID 28903125
3-amino-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-ethylbenzamide
CID 82993299
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine
CID 114940519
4-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-fluorobenzene-1,2-diamine
CID 66076604
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
2-amino-5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]benzoic acid
CID 60988690
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
4-bromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-ethylbenzenesulfonamide
CID 6735647
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine (CID 28903102) is 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine is CN(C)CC(C)(C)CNc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine?
The InChIKey is PZYCJSOVVCHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-13(2,9-17(3)4)8-16-12-6-5-10(14)7-11(12)15/h5-7,16H,8-9,15H2,1-4H3.
What are the key properties of 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine?
4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine has a molecular weight of 300.24 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine is sourced from PubChem (CID 28903102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).