N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine

C17H27BrN2O — CID 63314672

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
SMILESCOc1ccc(C(C)NCCN(C)C2CCCC2)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-13(14-8-9-17(21-3)16(18)12-14)19-10-11-20(2)15-6-4-5-7-15/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3
InChIKeyWXSKWJVSDRCGFA-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.98
Rot. Bonds7

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine (PubChem CID 63314672) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
PubChem CID63314672
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
SMILESCOc1ccc(C(C)NCCN(C)C2CCCC2)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-13(14-8-9-17(21-3)16(18)12-14)19-10-11-20(2)15-6-4-5-7-15/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3
InChIKeyWXSKWJVSDRCGFA-UHFFFAOYSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-cyclopentyl-N-[1-(3-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 63314663
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314707
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[1-(3-bromo-4-cyclohexyloxyphenyl)ethyl]propan-1-amine
CID 63533305
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
N'-cyclopentyl-N-[1-(4-ethylphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 63314482
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-cyclopentylethanamine
CID 81393845
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769891
1-(3-bromo-4-methoxyphenyl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 106170053

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine (CID 63314672) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine is COc1ccc(C(C)NCCN(C)C2CCCC2)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The InChIKey is WXSKWJVSDRCGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-13(14-8-9-17(21-3)16(18)12-14)19-10-11-20(2)15-6-4-5-7-15/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine has a molecular weight of 355.32 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 63314672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).