N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine

C16H27ClN2O — CID 63504001

IUPACN-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CCNc1ccccc1Cl)CCOC
InChIInChI=1S/C16H27ClN2O/c1-4-14(5-2)19(12-13-20-3)11-10-18-16-9-7-6-8-15(16)17/h6-9,14,18H,4-5,10-13H2,1-3H3
InChIKeyISHUAIGCJMOWIW-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.89
Rot. Bonds10

About N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine

N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine (PubChem CID 63504001) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine
PubChem CID63504001
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC NameN-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CCNc1ccccc1Cl)CCOC
InChIInChI=1S/C16H27ClN2O/c1-4-14(5-2)19(12-13-20-3)11-10-18-16-9-7-6-8-15(16)17/h6-9,14,18H,4-5,10-13H2,1-3H3
InChIKeyISHUAIGCJMOWIW-UHFFFAOYSA-N
XLogP3.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine?
The IUPAC name of N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine (CID 63504001) is N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine.
What is the SMILES notation for N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine?
The canonical SMILES for N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine is CCC(CC)N(CCNc1ccccc1Cl)CCOC.
What is the InChIKey of N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine?
The InChIKey is ISHUAIGCJMOWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-4-14(5-2)19(12-13-20-3)11-10-18-16-9-7-6-8-15(16)17/h6-9,14,18H,4-5,10-13H2,1-3H3.
What are the key properties of N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine?
N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine has a molecular weight of 298.86 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-(2-methoxyethyl)-N'-pentan-3-ylethane-1,2-diamine is sourced from PubChem (CID 63504001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).