2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine

C16H18BrN3 — CID 63179637

IUPAC2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(N3CCCC3)cc2)c(Br)c1
InChIInChI=1S/C16H18BrN3/c17-15-11-12(18)3-8-16(15)19-13-4-6-14(7-5-13)20-9-1-2-10-20/h3-8,11,19H,1-2,9-10,18H2
InChIKeyAYPXOHCJGGANAA-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.38
Rot. Bonds3

About 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine

2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine (PubChem CID 63179637) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine
PubChem CID63179637
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(N3CCCC3)cc2)c(Br)c1
InChIInChI=1S/C16H18BrN3/c17-15-11-12(18)3-8-16(15)19-13-4-6-14(7-5-13)20-9-1-2-10-20/h3-8,11,19H,1-2,9-10,18H2
InChIKeyAYPXOHCJGGANAA-UHFFFAOYSA-N
XLogP4.38
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
CID 82785652
2-N-(4-piperidin-1-ylphenyl)pyridine-2,4-diamine
CID 63179146
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,5-diamine
CID 79917986
2-bromo-1-N-(2-bromo-3-chlorophenyl)benzene-1,4-diamine
CID 103477453
N-phenyl-2,4-di(piperidin-1-yl)aniline
CID 69351755
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
N-[4-(4-amino-2-fluoroanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67112608
1-(2-bromo-4-methylphenyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108992513
4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4,6-triamine
CID 80812289
2-bromo-1-N-(3-chloro-5-methylphenyl)benzene-1,4-diamine
CID 134512576

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine (CID 63179637) is 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine is Nc1ccc(Nc2ccc(N3CCCC3)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine?
The InChIKey is AYPXOHCJGGANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-15-11-12(18)3-8-16(15)19-13-4-6-14(7-5-13)20-9-1-2-10-20/h3-8,11,19H,1-2,9-10,18H2.
What are the key properties of 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine?
2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine has a molecular weight of 332.25 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 63179637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).