3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine

C12H17Cl2N — CID 81022420

IUPAC3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H17Cl2N/c1-12(2,7-8-15-3)9-5-4-6-10(13)11(9)14/h4-6,15H,7-8H2,1-3H3
InChIKeyROOSYFVELPSJAY-UHFFFAOYSA-N
MW246.18 g/mol
LogP3.88
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine

3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine (PubChem CID 81022420) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine
PubChem CID81022420
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine
SMILESCNCCC(C)(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H17Cl2N/c1-12(2,7-8-15-3)9-5-4-6-10(13)11(9)14/h4-6,15H,7-8H2,1-3H3
InChIKeyROOSYFVELPSJAY-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine (CID 81022420) is 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine is CNCCC(C)(C)c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine?
The InChIKey is ROOSYFVELPSJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N/c1-12(2,7-8-15-3)9-5-4-6-10(13)11(9)14/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine?
3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine has a molecular weight of 246.18 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 81022420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).