2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline

C15H23BrN2O — CID 82968262

IUPAC2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline
SMILESCC(N)c1cc(Br)ccc1N(C)CCOCC1CC1
InChIInChI=1S/C15H23BrN2O/c1-11(17)14-9-13(16)5-6-15(14)18(2)7-8-19-10-12-3-4-12/h5-6,9,11-12H,3-4,7-8,10,17H2,1-2H3
InChIKeyWJRDXILRDWHGKZ-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.33
Rot. Bonds7

About 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline

2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline (PubChem CID 82968262) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline
PubChem CID82968262
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline
SMILESCC(N)c1cc(Br)ccc1N(C)CCOCC1CC1
InChIInChI=1S/C15H23BrN2O/c1-11(17)14-9-13(16)5-6-15(14)18(2)7-8-19-10-12-3-4-12/h5-6,9,11-12H,3-4,7-8,10,17H2,1-2H3
InChIKeyWJRDXILRDWHGKZ-UHFFFAOYSA-N
XLogP3.33
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-methylaniline
CID 82971357
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 82972442
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 82971512
2-(1-aminoethyl)-4-bromo-N-cyclopentyl-N-methylaniline
CID 82972417
2-(1-aminoethyl)-4-bromo-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82971650
(1S)-1-[4-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 102946973
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82968759
2-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-methylbenzaldehyde
CID 114054244
2-(1-aminoethyl)-4-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 82956592
2-bromo-6-[2-(cyclopropylmethoxy)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883323
5-(2-aminopropyl)-N-[2-(cyclopropylmethoxy)ethyl]-N-methylpyridin-2-amine
CID 80634547
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535992

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline (CID 82968262) is 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline is CC(N)c1cc(Br)ccc1N(C)CCOCC1CC1.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline?
The InChIKey is WJRDXILRDWHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(17)14-9-13(16)5-6-15(14)18(2)7-8-19-10-12-3-4-12/h5-6,9,11-12H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline?
2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline has a molecular weight of 327.27 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline is sourced from PubChem (CID 82968262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).