1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine

C16H27ClN2O2 — CID 63630963

IUPAC1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
SMILESCCC(C)CN(C)C(CN)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C16H27ClN2O2/c1-6-11(2)10-19(3)13(9-18)12-7-8-14(20-4)16(21-5)15(12)17/h7-8,11,13H,6,9-10,18H2,1-5H3
InChIKeySMTOBWRBFBBEFY-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.33
Rot. Bonds8

About 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine

1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine (PubChem CID 63630963) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
PubChem CID63630963
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
SMILESCCC(C)CN(C)C(CN)c1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C16H27ClN2O2/c1-6-11(2)10-19(3)13(9-18)12-7-8-14(20-4)16(21-5)15(12)17/h7-8,11,13H,6,9-10,18H2,1-5H3
InChIKeySMTOBWRBFBBEFY-UHFFFAOYSA-N
XLogP3.33
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-3,4-dimethoxyphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 63631489
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 114842869
1-(2-ethylphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 62390906
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876268
3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377157
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
1-(2-chloro-3,4-dimethoxyphenyl)-N-(2-methoxypropyl)ethane-1,2-diamine
CID 102697240
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
2-(2-ethoxy-3,4-dimethoxyphenyl)propan-1-amine
CID 117351336

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine (CID 63630963) is 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine is CCC(C)CN(C)C(CN)c1ccc(OC)c(OC)c1Cl.
What is the InChIKey of 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
The InChIKey is SMTOBWRBFBBEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-6-11(2)10-19(3)13(9-18)12-7-8-14(20-4)16(21-5)15(12)17/h7-8,11,13H,6,9-10,18H2,1-5H3.
What are the key properties of 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine?
1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine has a molecular weight of 314.86 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 63630963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).