4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine

C15H22BrN3 — CID 82853727

IUPAC4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1CCN2CCCC12
InChIInChI=1S/C15H22BrN3/c1-18(2)14-6-5-11(16)10-13(14)17-12-7-9-19-8-3-4-15(12)19/h5-6,10,12,15,17H,3-4,7-9H2,1-2H3
InChIKeyUUMACQCTUKPZQI-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine

4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 82853727) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID82853727
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NC1CCN2CCCC12
InChIInChI=1S/C15H22BrN3/c1-18(2)14-6-5-11(16)10-13(14)17-12-7-9-19-8-3-4-15(12)19/h5-6,10,12,15,17H,3-4,7-9H2,1-2H3
InChIKeyUUMACQCTUKPZQI-UHFFFAOYSA-N
XLogP3.16
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine with MolForge

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Related Compounds

1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 82853207
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
4-bromo-2-N-cyclohexyl-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746246
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442
N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103892794
4-bromo-2-N-(3-cyclopropylcyclohexyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 64594291
4-bromo-2-N-(2,2-dimethylcyclohexyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 79835668
4-bromo-1-N,1-N-dimethyl-2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 43746242
N-(2,4,5-trichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853439
N-(2,5-difluoro-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103584698
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine (CID 82853727) is 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine is CN(C)c1ccc(Br)cc1NC1CCN2CCCC12.
What is the InChIKey of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is UUMACQCTUKPZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-18(2)14-6-5-11(16)10-13(14)17-12-7-9-19-8-3-4-15(12)19/h5-6,10,12,15,17H,3-4,7-9H2,1-2H3.
What are the key properties of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine?
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 324.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 82853727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).