N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline

C18H21BrN2 — CID 66472010

IUPACN-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
SMILESCc1cc(CNc2cccc(N3CCCC3)c2)ccc1Br
InChIInChI=1S/C18H21BrN2/c1-14-11-15(7-8-18(14)19)13-20-16-5-4-6-17(12-16)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,13H2,1H3
InChIKeyORSZBCSYLXJGBC-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.97
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline

N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline (PubChem CID 66472010) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
PubChem CID66472010
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
SMILESCc1cc(CNc2cccc(N3CCCC3)c2)ccc1Br
InChIInChI=1S/C18H21BrN2/c1-14-11-15(7-8-18(14)19)13-20-16-5-4-6-17(12-16)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,13H2,1H3
InChIKeyORSZBCSYLXJGBC-UHFFFAOYSA-N
XLogP4.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline (CID 66472010) is N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline is Cc1cc(CNc2cccc(N3CCCC3)c2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline?
The InChIKey is ORSZBCSYLXJGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-14-11-15(7-8-18(14)19)13-20-16-5-4-6-17(12-16)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,13H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline?
N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline has a molecular weight of 345.28 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline is sourced from PubChem (CID 66472010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).