1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine

C16H27ClN2O — CID 63696821

IUPAC1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine
SMILESCCOCCN(CC)C(c1ccc(Cl)cc1)C(N)CC
InChIInChI=1S/C16H27ClN2O/c1-4-15(18)16(13-7-9-14(17)10-8-13)19(5-2)11-12-20-6-3/h7-10,15-16H,4-6,11-12,18H2,1-3H3
InChIKeyVOELRLZXYLBPDE-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.48
Rot. Bonds9

About 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine

1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine (PubChem CID 63696821) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine
PubChem CID63696821
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine
SMILESCCOCCN(CC)C(c1ccc(Cl)cc1)C(N)CC
InChIInChI=1S/C16H27ClN2O/c1-4-15(18)16(13-7-9-14(17)10-8-13)19(5-2)11-12-20-6-3/h7-10,15-16H,4-6,11-12,18H2,1-3H3
InChIKeyVOELRLZXYLBPDE-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N,N-bis(2-ethoxyethyl)ethane-1,2-diamine
CID 82959955
2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile
CID 55015279
1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 81052895
2-N,2-N-bis(2-ethoxyethyl)pentane-2,3-diamine
CID 82965078
1-N,1-N-bis(2-ethoxyethyl)-1-phenylpropane-1,2-diamine
CID 82960381
1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55015474
1-(3-chlorophenyl)-N-(2-ethoxyethyl)-N-ethylethane-1,2-diamine
CID 63695739
4-[1-[2-ethoxyethyl(ethyl)amino]ethyl]phenol
CID 82980754
1-N,1-N-bis(2-ethoxyethyl)-1-pyridin-4-ylpropane-1,2-diamine
CID 82960632
1-(4-chlorophenyl)-N'-(2-ethoxyethyl)-N,N'-diethylpropane-1,3-diamine
CID 63690707
1-(4-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-methylbutane-1,2-diamine
CID 55015238
N'-butan-2-yl-1-(4-chlorophenyl)-N'-(2-methoxyethyl)propane-1,3-diamine
CID 62645246

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine?
The IUPAC name of 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine (CID 63696821) is 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine is CCOCCN(CC)C(c1ccc(Cl)cc1)C(N)CC.
What is the InChIKey of 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine?
The InChIKey is VOELRLZXYLBPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-4-15(18)16(13-7-9-14(17)10-8-13)19(5-2)11-12-20-6-3/h7-10,15-16H,4-6,11-12,18H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine?
1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine has a molecular weight of 298.86 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine is sourced from PubChem (CID 63696821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).