1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine

C16H27ClN2O2 — CID 65021783

IUPAC1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCOCCN(CC(C)C)C(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H27ClN2O2/c1-12(2)11-19(7-8-20-3)15(10-18)13-5-6-16(21-4)14(17)9-13/h5-6,9,12,15H,7-8,10-11,18H2,1-4H3
InChIKeyJYSNJYCUQIOIOK-UHFFFAOYSA-N
MW314.86 g/mol
LogP2.95
Rot. Bonds9

About 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine

1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 65021783) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID65021783
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCOCCN(CC(C)C)C(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H27ClN2O2/c1-12(2)11-19(7-8-20-3)15(10-18)13-5-6-16(21-4)14(17)9-13/h5-6,9,12,15H,7-8,10-11,18H2,1-4H3
InChIKeyJYSNJYCUQIOIOK-UHFFFAOYSA-N
XLogP2.95
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 65021962
1-(4-fluorophenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 54987179
1-(4-fluoro-3-methylphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62120803
1-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273497
2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188224
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658716
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
1-(3,4-dichlorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273492
1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
CID 107397774
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259
1-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82948862
1-(3,4-dimethylphenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 63470604

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine (CID 65021783) is 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine is COCCN(CC(C)C)C(CN)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is JYSNJYCUQIOIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-12(2)11-19(7-8-20-3)15(10-18)13-5-6-16(21-4)14(17)9-13/h5-6,9,12,15H,7-8,10-11,18H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine?
1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 314.86 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 65021783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).