N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

C16H26Cl2N2O — CID 29241424

IUPACN-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCCOc1c(Cl)cc(CNCCN(CC)CC)cc1Cl
InChIInChI=1S/C16H26Cl2N2O/c1-4-9-21-16-14(17)10-13(11-15(16)18)12-19-7-8-20(5-2)6-3/h10-11,19H,4-9,12H2,1-3H3
InChIKeyNINBQXRRGPEXPQ-UHFFFAOYSA-N
MW333.30 g/mol
LogP4.21
Rot. Bonds10

About N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 29241424) has the molecular formula C16H26Cl2N2O and a molecular weight of 333.30 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID29241424
Molecular FormulaC16H26Cl2N2O
Molecular Weight333.30 g/mol
Exact Mass332.14
IUPAC NameN-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCCOc1c(Cl)cc(CNCCN(CC)CC)cc1Cl
InChIInChI=1S/C16H26Cl2N2O/c1-4-9-21-16-14(17)10-13(11-15(16)18)12-19-7-8-20(5-2)6-3/h10-11,19H,4-9,12H2,1-3H3
InChIKeyNINBQXRRGPEXPQ-UHFFFAOYSA-N
XLogP4.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 54.21
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

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17159636
N-[(3,5-dichloro-2-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 29241701
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241597
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819
2-[2-chloro-4-[[2-(diethylamino)ethylamino]methyl]-6-ethoxyphenoxy]acetamide;dihydrochloride
CID 17295349
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-bromo-5-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107938733

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 29241424) is N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCCOc1c(Cl)cc(CNCCN(CC)CC)cc1Cl.
What is the InChIKey of N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is NINBQXRRGPEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N2O/c1-4-9-21-16-14(17)10-13(11-15(16)18)12-19-7-8-20(5-2)6-3/h10-11,19H,4-9,12H2,1-3H3.
What are the key properties of N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 333.30 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 29241424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).