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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Related Compounds

1-(4-bromo-3-methylphenyl)-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 66472244
1-(3,5-difluorophenyl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 106528598
1-(4-bromo-5-methylthiophen-2-yl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 102838866
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83230949
1-(3-bromofuran-2-yl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 106885671
N-(2-methoxyethyl)-1-(3-methylthiophen-2-yl)-N-pentan-3-ylethane-1,2-diamine
CID 55004064
1-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82948862
1-(4-bromophenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82948358
1-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 66473046
1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 60893474
4-bromo-2-N-(2-methoxyethyl)-2-N-pentan-3-ylbenzene-1,2-diamine
CID 65342498
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971

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).