1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine

C17H29BrN2O — CID 66475033

IUPAC1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CCOC)C(CN)c1ccc(Br)c(C)c1
InChIInChI=1S/C17H29BrN2O/c1-5-15(6-2)20(9-10-21-4)17(12-19)14-7-8-16(18)13(3)11-14/h7-8,11,15,17H,5-6,9-10,12,19H2,1-4H3
InChIKeyRGDANXMHSQTEJO-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.89
Rot. Bonds9

About 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine

1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine (PubChem CID 66475033) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
PubChem CID66475033
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CCOC)C(CN)c1ccc(Br)c(C)c1
InChIInChI=1S/C17H29BrN2O/c1-5-15(6-2)20(9-10-21-4)17(12-19)14-7-8-16(18)13(3)11-14/h7-8,11,15,17H,5-6,9-10,12,19H2,1-4H3
InChIKeyRGDANXMHSQTEJO-UHFFFAOYSA-N
XLogP3.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine (CID 66475033) is 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine is CCC(CC)N(CCOC)C(CN)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine?
The InChIKey is RGDANXMHSQTEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-5-15(6-2)20(9-10-21-4)17(12-19)14-7-8-16(18)13(3)11-14/h7-8,11,15,17H,5-6,9-10,12,19H2,1-4H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine?
1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine has a molecular weight of 357.34 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine is sourced from PubChem (CID 66475033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).