2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline

C17H21BrN2 — CID 82972283

IUPAC2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(Br)cc2C(C)N)c1
InChIInChI=1S/C17H21BrN2/c1-12-5-4-6-14(9-12)11-20(3)17-8-7-15(18)10-16(17)13(2)19/h4-10,13H,11,19H2,1-3H3
InChIKeyPNAVQBMMLULUKC-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.41
Rot. Bonds4

About 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline

2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline (PubChem CID 82972283) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
PubChem CID82972283
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(Br)cc2C(C)N)c1
InChIInChI=1S/C17H21BrN2/c1-12-5-4-6-14(9-12)11-20(3)17-8-7-15(18)10-16(17)13(2)19/h4-10,13H,11,19H2,1-3H3
InChIKeyPNAVQBMMLULUKC-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline (CID 82972283) is 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline is Cc1cccc(CN(C)c2ccc(Br)cc2C(C)N)c1.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The InChIKey is PNAVQBMMLULUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-12-5-4-6-14(9-12)11-20(3)17-8-7-15(18)10-16(17)13(2)19/h4-10,13H,11,19H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline?
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline has a molecular weight of 333.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline is sourced from PubChem (CID 82972283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).