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

C13H22ClN3 — CID 28903125

IUPAC2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine
SMILESCN(C)CC(C)(C)CNc1ccc(N)cc1Cl
InChIInChI=1S/C13H22ClN3/c1-13(2,9-17(3)4)8-16-12-6-5-10(15)7-11(12)14/h5-7,16H,8-9,15H2,1-4H3
InChIKeyPCTLDHMKBUVPMF-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.92
Rot. Bonds5

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

2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine (PubChem CID 28903125) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine
PubChem CID28903125
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine
SMILESCN(C)CC(C)(C)CNc1ccc(N)cc1Cl
InChIInChI=1S/C13H22ClN3/c1-13(2,9-17(3)4)8-16-12-6-5-10(15)7-11(12)14/h5-7,16H,8-9,15H2,1-4H3
InChIKeyPCTLDHMKBUVPMF-UHFFFAOYSA-N
XLogP2.92
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine (CID 28903125) is 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine is CN(C)CC(C)(C)CNc1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine?
The InChIKey is PCTLDHMKBUVPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-13(2,9-17(3)4)8-16-12-6-5-10(15)7-11(12)14/h5-7,16H,8-9,15H2,1-4H3.
What are the key properties of 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine?
2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine has a molecular weight of 255.79 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine is sourced from PubChem (CID 28903125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).