2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine

C17H29BrN2O — CID 43792404

IUPAC2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCOc1ccc(C(C)NC(CC(C)C)CN(C)C)cc1Br
InChIInChI=1S/C17H29BrN2O/c1-12(2)9-15(11-20(4)5)19-13(3)14-7-8-17(21-6)16(18)10-14/h7-8,10,12-13,15,19H,9,11H2,1-6H3
InChIKeyQPGSVFHIHKYQJW-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.08
Rot. Bonds8

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

2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 43792404) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID43792404
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCOc1ccc(C(C)NC(CC(C)C)CN(C)C)cc1Br
InChIInChI=1S/C17H29BrN2O/c1-12(2)9-15(11-20(4)5)19-13(3)14-7-8-17(21-6)16(18)10-14/h7-8,10,12-13,15,19H,9,11H2,1-6H3
InChIKeyQPGSVFHIHKYQJW-UHFFFAOYSA-N
XLogP4.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine with MolForge

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43734033
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentan-2-amine
CID 43734064
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentan-2-amine
CID 43734058
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pent-4-yn-2-amine
CID 115725202
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
N-[1-(3-bromo-4-methoxyphenyl)ethyl]but-3-yn-2-amine
CID 114415474
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
(2R)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103788667

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 43792404) is 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is COc1ccc(C(C)NC(CC(C)C)CN(C)C)cc1Br.
What is the InChIKey of 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is QPGSVFHIHKYQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-12(2)9-15(11-20(4)5)19-13(3)14-7-8-17(21-6)16(18)10-14/h7-8,10,12-13,15,19H,9,11H2,1-6H3.
What are the key properties of 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 357.34 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 43792404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).