2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine

C11H18ClN3 — CID 126636290

IUPAC2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine
SMILESCN(C)CCCNc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H18ClN3/c1-15(2)7-3-6-14-9-4-5-11(13)10(12)8-9/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyMIVVVDOAAMPBBI-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.29
Rot. Bonds5

About 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine

2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine (PubChem CID 126636290) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine
PubChem CID126636290
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine
SMILESCN(C)CCCNc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H18ClN3/c1-15(2)7-3-6-14-9-4-5-11(13)10(12)8-9/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyMIVVVDOAAMPBBI-UHFFFAOYSA-N
XLogP2.29
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
2-chloro-4-N-propylbenzene-1,4-diamine
CID 144516176
2-(4-amino-3-chloroanilino)ethanol
CID 54315994
2-chloro-4-N-ethylbenzene-1,4-diamine
CID 68788899
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
2-amino-4-[4-(dimethylamino)butylamino]benzenesulfonamide
CID 79467510
2-methoxy-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036754
N-(4-amino-3-chlorophenyl)-N'-(2-hydroxyethyl)-N'-methyloxamide
CID 108516095
4-bromo-2-N-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 65343096
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
N-(3,5-difluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525058

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine (CID 126636290) is 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine is CN(C)CCCNc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine?
The InChIKey is MIVVVDOAAMPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-15(2)7-3-6-14-9-4-5-11(13)10(12)8-9/h4-5,8,14H,3,6-7,13H2,1-2H3.
What are the key properties of 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine?
2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine has a molecular weight of 227.74 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine is sourced from PubChem (CID 126636290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).