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

C16H27BrN2O — CID 43769891

IUPAC1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCOc1ccc(C(C)NCC(C(C)C)N(C)C)cc1Br
InChIInChI=1S/C16H27BrN2O/c1-11(2)15(19(4)5)10-18-12(3)13-7-8-16(20-6)14(17)9-13/h7-9,11-12,15,18H,10H2,1-6H3
InChIKeyAORRMVMSGUBBQV-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.69
Rot. Bonds7

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

1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine (PubChem CID 43769891) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
PubChem CID43769891
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCOc1ccc(C(C)NCC(C(C)C)N(C)C)cc1Br
InChIInChI=1S/C16H27BrN2O/c1-11(2)15(19(4)5)10-18-12(3)13-7-8-16(20-6)14(17)9-13/h7-9,11-12,15,18H,10H2,1-6H3
InChIKeyAORRMVMSGUBBQV-UHFFFAOYSA-N
XLogP3.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propane-1-thiol
CID 116908934
3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83926098
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
1-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43230865
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314672
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904801
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine (CID 43769891) is 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine is COc1ccc(C(C)NCC(C(C)C)N(C)C)cc1Br.
What is the InChIKey of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The InChIKey is AORRMVMSGUBBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-11(2)15(19(4)5)10-18-12(3)13-7-8-16(20-6)14(17)9-13/h7-9,11-12,15,18H,10H2,1-6H3.
What are the key properties of 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine has a molecular weight of 343.31 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 43769891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).