1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine

C17H22BrN3 — CID 105404697

IUPAC1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)CCc2ccccn2)cc1Br
InChIInChI=1S/C17H22BrN3/c1-13-6-7-14(11-16(13)18)17(12-19)21(2)10-8-15-5-3-4-9-20-15/h3-7,9,11,17H,8,10,12,19H2,1-2H3
InChIKeyFMHVXDQCPVHWLU-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.33
Rot. Bonds6

About 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine (PubChem CID 105404697) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
PubChem CID105404697
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN)N(C)CCc2ccccn2)cc1Br
InChIInChI=1S/C17H22BrN3/c1-13-6-7-14(11-16(13)18)17(12-19)21(2)10-8-15-5-3-4-9-20-15/h3-7,9,11,17H,8,10,12,19H2,1-2H3
InChIKeyFMHVXDQCPVHWLU-UHFFFAOYSA-N
XLogP3.33
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 62120076
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
1-(4-bromo-2-fluorophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 43364611
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971
1-(2-methoxyphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 43187219
1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 105404647
2-[2-bromo-2-(3-bromo-4-methylphenyl)ethyl]pyridine
CID 81488563
1-(3-bromo-4-methylphenyl)-2-pyridin-2-ylethanol
CID 81488850
3-ethyl-2-N-methyl-2-N-(2-pyridin-2-ylethyl)pentane-1,2-diamine
CID 43187234
ethane;N-methyl-N-(2-pyridin-2-ylethyl)propan-2-amine
CID 142585406
1-(3-ethyl-1-methylpyrazol-4-yl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 115989833
3-[methyl(2-pyridin-2-ylethyl)amino]-3-phenylpropanoic acid
CID 63069614

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine (CID 105404697) is 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine is Cc1ccc(C(CN)N(C)CCc2ccccn2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine?
The InChIKey is FMHVXDQCPVHWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-13-6-7-14(11-16(13)18)17(12-19)21(2)10-8-15-5-3-4-9-20-15/h3-7,9,11,17H,8,10,12,19H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine has a molecular weight of 348.29 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 105404697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).