N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine

C22H39ClN2O2 — CID 17214660

IUPACN',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cc(Cl)c(OCC)c(OCC)c1
InChIInChI=1S/C22H39ClN2O2/c1-5-9-13-25(14-10-6-2)15-11-12-24-18-19-16-20(23)22(27-8-4)21(17-19)26-7-3/h16-17,24H,5-15,18H2,1-4H3
InChIKeyWKEJKMPSDOJEKN-UHFFFAOYSA-N
MW399.02 g/mol
LogP5.52
Rot. Bonds16

About N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine

N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 17214660) has the molecular formula C22H39ClN2O2 and a molecular weight of 399.02 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID17214660
Molecular FormulaC22H39ClN2O2
Molecular Weight399.02 g/mol
Exact Mass398.27
IUPAC NameN',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cc(Cl)c(OCC)c(OCC)c1
InChIInChI=1S/C22H39ClN2O2/c1-5-9-13-25(14-10-6-2)15-11-12-24-18-19-16-20(23)22(27-8-4)21(17-19)26-7-3/h16-17,24H,5-15,18H2,1-4H3
InChIKeyWKEJKMPSDOJEKN-UHFFFAOYSA-N
XLogP5.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.02
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214593
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine
CID 17214596
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215065
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214555
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157748

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine (CID 17214660) is N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1cc(Cl)c(OCC)c(OCC)c1.
What is the InChIKey of N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is WKEJKMPSDOJEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39ClN2O2/c1-5-9-13-25(14-10-6-2)15-11-12-24-18-19-16-20(23)22(27-8-4)21(17-19)26-7-3/h16-17,24H,5-15,18H2,1-4H3.
What are the key properties of N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 399.02 g/mol, XLogP of 5.52, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 17214660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).