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

C13H18BrN3 — CID 65343695

IUPAC4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NC1CCN2CCCC12
InChIInChI=1S/C13H18BrN3/c14-9-3-4-10(15)12(8-9)16-11-5-7-17-6-1-2-13(11)17/h3-4,8,11,13,16H,1-2,5-7,15H2
InChIKeyVMBUVVPRNHPEBE-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.68
Rot. Bonds2

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

4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine (PubChem CID 65343695) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
PubChem CID65343695
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NC1CCN2CCCC12
InChIInChI=1S/C13H18BrN3/c14-9-3-4-10(15)12(8-9)16-11-5-7-17-6-1-2-13(11)17/h3-4,8,11,13,16H,1-2,5-7,15H2
InChIKeyVMBUVVPRNHPEBE-UHFFFAOYSA-N
XLogP2.68
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.68
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

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
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442
1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine
CID 66093346
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
CID 54968154
1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
CID 104612560
N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103892794
N-(2,4,5-trichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853439
4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 63593908
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708
4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine
CID 65343642

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine (CID 65343695) is 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine is Nc1ccc(Br)cc1NC1CCN2CCCC12.
What is the InChIKey of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
The InChIKey is VMBUVVPRNHPEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c14-9-3-4-10(15)12(8-9)16-11-5-7-17-6-1-2-13(11)17/h3-4,8,11,13,16H,1-2,5-7,15H2.
What are the key properties of 4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine has a molecular weight of 296.21 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 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)benzene-1,2-diamine is sourced from PubChem (CID 65343695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).