1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine

C16H25BrN2O — CID 63631391

IUPAC1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)CC2CCCC2)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-19(11-12-5-3-4-6-12)15(10-18)13-7-8-16(20-2)14(17)9-13/h7-9,12,15H,3-6,10-11,18H2,1-2H3
InChIKeyXOAURVAZBHSPCG-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.58
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine

1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine (PubChem CID 63631391) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
PubChem CID63631391
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)CC2CCCC2)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-19(11-12-5-3-4-6-12)15(10-18)13-7-8-16(20-2)14(17)9-13/h7-9,12,15H,3-6,10-11,18H2,1-2H3
InChIKeyXOAURVAZBHSPCG-UHFFFAOYSA-N
XLogP3.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444308
N-(cyclobutylmethyl)-1-(3,4-dibromophenyl)-N-methylethane-1,2-diamine
CID 114077367
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 55258429
1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 55250020
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303265
1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
CID 62860214
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229
1-(3-bromophenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444453
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 65021924
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81059413
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 54904858
1-(3-bromo-4-chlorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 83231113

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine (CID 63631391) is 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine is COc1ccc(C(CN)N(C)CC2CCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
The InChIKey is XOAURVAZBHSPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-19(11-12-5-3-4-6-12)15(10-18)13-7-8-16(20-2)14(17)9-13/h7-9,12,15H,3-6,10-11,18H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine has a molecular weight of 341.29 g/mol, XLogP of 3.58, 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-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 63631391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).