2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline

C15H23BrN2 — CID 114062715

IUPAC2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
SMILESCCN(c1ccc(CNC)cc1Br)C1CCCC1
InChIInChI=1S/C15H23BrN2/c1-3-18(13-6-4-5-7-13)15-9-8-12(11-17-2)10-14(15)16/h8-10,13,17H,3-7,11H2,1-2H3
InChIKeyLQUGDVDXZQMGFE-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.94
Rot. Bonds5

About 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline

2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline (PubChem CID 114062715) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
PubChem CID114062715
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
SMILESCCN(c1ccc(CNC)cc1Br)C1CCCC1
InChIInChI=1S/C15H23BrN2/c1-3-18(13-6-4-5-7-13)15-9-8-12(11-17-2)10-14(15)16/h8-10,13,17H,3-7,11H2,1-2H3
InChIKeyLQUGDVDXZQMGFE-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
CID 114062871
2-chloro-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
CID 81149000
4-(aminomethyl)-2-bromo-N-cyclopentyl-N-ethylaniline
CID 82794328
2-bromo-N-cyclopropyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 114062692
5-bromo-N-cyclohexyl-N-ethyl-2-(methylaminomethyl)aniline
CID 43280941
4-[(1R)-1-aminoethyl]-2-bromo-N-cyclohexyl-N-ethylaniline
CID 78944318
N-cyclopentyl-N-ethyl-2-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63553009
2-chloro-N-cyclohexyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 81148757
3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
CID 82797601
N-cyclopentyl-N-ethyl-5-(methylaminomethyl)pyrimidin-2-amine
CID 113388064
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methylpropyl)cyclopentanamine
CID 102771582
N-cyclopentyl-N-ethyl-4-[(2-methoxyethylamino)methyl]-2-methylaniline
CID 63059852

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline?
The IUPAC name of 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline (CID 114062715) is 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline?
The canonical SMILES for 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline is CCN(c1ccc(CNC)cc1Br)C1CCCC1.
What is the InChIKey of 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline?
The InChIKey is LQUGDVDXZQMGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-18(13-6-4-5-7-13)15-9-8-12(11-17-2)10-14(15)16/h8-10,13,17H,3-7,11H2,1-2H3.
What are the key properties of 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline?
2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline has a molecular weight of 311.27 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 114062715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).