N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine

C13H21ClN2O2 — CID 82093412

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(NCCCN(C)C)c(OC)cc1Cl
InChIInChI=1S/C13H21ClN2O2/c1-16(2)7-5-6-15-11-9-12(17-3)10(14)8-13(11)18-4/h8-9,15H,5-7H2,1-4H3
InChIKeyZHIHHRRLNURKCQ-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.72
Rot. Bonds7

About N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine

N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 82093412) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID82093412
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(NCCCN(C)C)c(OC)cc1Cl
InChIInChI=1S/C13H21ClN2O2/c1-16(2)7-5-6-15-11-9-12(17-3)10(14)8-13(11)18-4/h8-9,15H,5-7H2,1-4H3
InChIKeyZHIHHRRLNURKCQ-UHFFFAOYSA-N
XLogP2.72
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.72
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-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28572779
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
4-chloro-2,5-dimethoxy-N-(2-propoxyethyl)aniline
CID 106451234
N-(4-fluoro-2-methoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525122
N-(5-chloro-2,4-dimethoxyphenyl)-N',N'-diethylethane-1,2-diamine
CID 28576071
4-chloro-2,5-dimethoxy-N-(2-propylsulfonylethyl)aniline
CID 106722958
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
3-(4-chloro-2,5-dimethoxyanilino)propanamide
CID 43132016
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
5-(4-chloro-2,5-dimethoxyanilino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277891

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine (CID 82093412) is N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine is COc1cc(NCCCN(C)C)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ZHIHHRRLNURKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-16(2)7-5-6-15-11-9-12(17-3)10(14)8-13(11)18-4/h8-9,15H,5-7H2,1-4H3.
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine?
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 272.78 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 82093412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).