4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline

C13H19BrN2 — CID 115297761

IUPAC4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline
SMILESCC1(NCc2cc(N)ccc2Br)CCCC1
InChIInChI=1S/C13H19BrN2/c1-13(6-2-3-7-13)16-9-10-8-11(15)4-5-12(10)14/h4-5,8,16H,2-3,6-7,9,15H2,1H3
InChIKeyDMSSPEONZTULCO-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.45
Rot. Bonds3

About 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline

4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline (PubChem CID 115297761) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline
PubChem CID115297761
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline
SMILESCC1(NCc2cc(N)ccc2Br)CCCC1
InChIInChI=1S/C13H19BrN2/c1-13(6-2-3-7-13)16-9-10-8-11(15)4-5-12(10)14/h4-5,8,16H,2-3,6-7,9,15H2,1H3
InChIKeyDMSSPEONZTULCO-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline (CID 115297761) is 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline is CC1(NCc2cc(N)ccc2Br)CCCC1.
What is the InChIKey of 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline?
The InChIKey is DMSSPEONZTULCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-13(6-2-3-7-13)16-9-10-8-11(15)4-5-12(10)14/h4-5,8,16H,2-3,6-7,9,15H2,1H3.
What are the key properties of 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline?
4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline has a molecular weight of 283.21 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline is sourced from PubChem (CID 115297761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).