1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine

C13H21ClN2O — CID 116948719

IUPAC1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine
SMILESCCOc1ccc(C(NC)C(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-4-17-12-6-5-10(7-11(12)14)13(16-3)9(2)8-15/h5-7,9,13,16H,4,8,15H2,1-3H3
InChIKeyPVHVVOPJYAMMCQ-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.59
Rot. Bonds6

About 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine

1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine (PubChem CID 116948719) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine
PubChem CID116948719
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine
SMILESCCOc1ccc(C(NC)C(C)CN)cc1Cl
InChIInChI=1S/C13H21ClN2O/c1-4-17-12-6-5-10(7-11(12)14)13(16-3)9(2)8-15/h5-7,9,13,16H,4,8,15H2,1-3H3
InChIKeyPVHVVOPJYAMMCQ-UHFFFAOYSA-N
XLogP2.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948774
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-chloro-4-ethoxyphenyl)-2-methylbutane-1,4-diamine
CID 116934028
1-(3,4-diethoxyphenyl)-N,2-dimethylpentan-1-amine
CID 43483715
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947925
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948678
2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 116955010
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948562
(3-chloro-4-ethoxyphenyl)-methoxymethanamine
CID 116947279
1-(4-ethoxy-3-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948083
5-(3-chloro-4-ethoxyphenyl)-5-(methylamino)pentan-2-one
CID 116956177

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine?
The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine (CID 116948719) is 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine?
The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine is CCOc1ccc(C(NC)C(C)CN)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine?
The InChIKey is PVHVVOPJYAMMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-17-12-6-5-10(7-11(12)14)13(16-3)9(2)8-15/h5-7,9,13,16H,4,8,15H2,1-3H3.
What are the key properties of 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine?
1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine has a molecular weight of 256.78 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 116948719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).