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

C14H19BrN2 — CID 103892794

IUPACN-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCc1c(Br)cccc1NC1CCN2CCCC12
InChIInChI=1S/C14H19BrN2/c1-10-11(15)4-2-5-12(10)16-13-7-9-17-8-3-6-14(13)17/h2,4-5,13-14,16H,3,6-9H2,1H3
InChIKeyKZSHVNNHOSAUKM-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.41
Rot. Bonds2

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

N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 103892794) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID103892794
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC NameN-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCc1c(Br)cccc1NC1CCN2CCCC12
InChIInChI=1S/C14H19BrN2/c1-10-11(15)4-2-5-12(10)16-13-7-9-17-8-3-6-14(13)17/h2,4-5,13-14,16H,3,6-9H2,1H3
InChIKeyKZSHVNNHOSAUKM-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 103892794) is N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is Cc1c(Br)cccc1NC1CCN2CCCC12.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is KZSHVNNHOSAUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-10-11(15)4-2-5-12(10)16-13-7-9-17-8-3-6-14(13)17/h2,4-5,13-14,16H,3,6-9H2,1H3.
What are the key properties of N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 295.22 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 103892794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).