N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine

C15H23BrN2 — CID 170695989

IUPACN-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
SMILESCCN(CCN1CCCC1)Cc1cccc(Br)c1
InChIInChI=1S/C15H23BrN2/c1-2-17(10-11-18-8-3-4-9-18)13-14-6-5-7-15(16)12-14/h5-7,12H,2-4,8-11,13H2,1H3
InChIKeyBZNPMSZQLNVDCF-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.37
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine

N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine (PubChem CID 170695989) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
PubChem CID170695989
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
SMILESCCN(CCN1CCCC1)Cc1cccc(Br)c1
InChIInChI=1S/C15H23BrN2/c1-2-17(10-11-18-8-3-4-9-18)13-14-6-5-7-15(16)12-14/h5-7,12H,2-4,8-11,13H2,1H3
InChIKeyBZNPMSZQLNVDCF-UHFFFAOYSA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine (CID 170695989) is N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine is CCN(CCN1CCCC1)Cc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
The InChIKey is BZNPMSZQLNVDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-2-17(10-11-18-8-3-4-9-18)13-14-6-5-7-15(16)12-14/h5-7,12H,2-4,8-11,13H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine has a molecular weight of 311.27 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 170695989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).