N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C13H17BrN2 — CID 82853442

IUPACN-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESBrc1ccc(NC2CCN3CCCC23)cc1
InChIInChI=1S/C13H17BrN2/c14-10-3-5-11(6-4-10)15-12-7-9-16-8-1-2-13(12)16/h3-6,12-13,15H,1-2,7-9H2
InChIKeyXFCXVUSIMYLAAQ-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.10
Rot. Bonds2

About N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 82853442) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID82853442
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC NameN-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESBrc1ccc(NC2CCN3CCCC23)cc1
InChIInChI=1S/C13H17BrN2/c14-10-3-5-11(6-4-10)15-12-7-9-16-8-1-2-13(12)16/h3-6,12-13,15H,1-2,7-9H2
InChIKeyXFCXVUSIMYLAAQ-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
N-[4-(difluoromethylsulfanyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853200
N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853920
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
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
1-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]imidazolidin-2-one
CID 82824930
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
5-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]-1,2-dihydropyrazol-3-one
CID 82823553
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853733
6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 82824593
1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
CID 104612560

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 82853442) is N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is Brc1ccc(NC2CCN3CCCC23)cc1.
What is the InChIKey of N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is XFCXVUSIMYLAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c14-10-3-5-11(6-4-10)15-12-7-9-16-8-1-2-13(12)16/h3-6,12-13,15H,1-2,7-9H2.
What are the key properties of N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 281.20 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 82853442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).