1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine

C15H25BrN2O — CID 54904858

IUPAC1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(C)C(CN)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H25BrN2O/c1-5-12(6-2)18(3)14(10-17)11-7-8-15(19-4)13(16)9-11/h7-9,12,14H,5-6,10,17H2,1-4H3
InChIKeyVWVSMSRSDIEWBL-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.58
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine

1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine (PubChem CID 54904858) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
PubChem CID54904858
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(C)C(CN)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H25BrN2O/c1-5-12(6-2)18(3)14(10-17)11-7-8-15(19-4)13(16)9-11/h7-9,12,14H,5-6,10,17H2,1-4H3
InChIKeyVWVSMSRSDIEWBL-UHFFFAOYSA-N
XLogP3.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229
1-(4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570775
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985642
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81059413
1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 63631391
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 55258429
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82948862
1-(3-bromo-4-methoxyphenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444308
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904801
2-(3-bromo-4-methoxyphenyl)-2-ethoxyethanamine
CID 66072986
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine (CID 54904858) is 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine is CCC(CC)N(C)C(CN)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine?
The InChIKey is VWVSMSRSDIEWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-5-12(6-2)18(3)14(10-17)11-7-8-15(19-4)13(16)9-11/h7-9,12,14H,5-6,10,17H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine?
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine has a molecular weight of 329.28 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine is sourced from PubChem (CID 54904858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).