1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine

C16H27BrN2O — CID 79053067

IUPAC1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
SMILESCCN(CC)C(C)(C)C(N)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-6-19(7-2)16(3,4)15(18)11-12-8-9-14(20-5)13(17)10-12/h8-10,15H,6-7,11,18H2,1-5H3
InChIKeyFAACAELOCNXRAW-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.45
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine

1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine (PubChem CID 79053067) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
PubChem CID79053067
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
SMILESCCN(CC)C(C)(C)C(N)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-6-19(7-2)16(3,4)15(18)11-12-8-9-14(20-5)13(17)10-12/h8-10,15H,6-7,11,18H2,1-5H3
InChIKeyFAACAELOCNXRAW-UHFFFAOYSA-N
XLogP3.45
TPSA38.49 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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055879
1-(3,4-dichlorophenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
CID 79054154
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
1-(3-bromo-4-methoxyphenyl)-3-ethyl-2-hydrazinyl-N,N-dimethylpentan-3-amine
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CID 115044915
1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
1-(3-bromo-4-methoxyphenyl)nonan-2-amine
CID 115818004
[1-(3-bromo-4-methoxyphenyl)-3-ethylpentan-2-yl]hydrazine
CID 105290221
[1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)propan-2-yl]hydrazine
CID 105195433
1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053276

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine (CID 79053067) is 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine is CCN(CC)C(C)(C)C(N)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine?
The InChIKey is FAACAELOCNXRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-6-19(7-2)16(3,4)15(18)11-12-8-9-14(20-5)13(17)10-12/h8-10,15H,6-7,11,18H2,1-5H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine?
1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine has a molecular weight of 343.31 g/mol, XLogP of 3.45, 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)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine is sourced from PubChem (CID 79053067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).