N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline

C19H31N — CID 80705917

IUPACN-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline
SMILESCC(C)c1ccc(NC2CCC(C)(C)C2)c(C(C)C)c1
InChIInChI=1S/C19H31N/c1-13(2)15-7-8-18(17(11-15)14(3)4)20-16-9-10-19(5,6)12-16/h7-8,11,13-14,16,20H,9-10,12H2,1-6H3
InChIKeyQGABUVHKUWMLIR-UHFFFAOYSA-N
MW273.46 g/mol
LogP5.92
Rot. Bonds4

About N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline

N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline (PubChem CID 80705917) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline
PubChem CID80705917
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC NameN-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline
SMILESCC(C)c1ccc(NC2CCC(C)(C)C2)c(C(C)C)c1
InChIInChI=1S/C19H31N/c1-13(2)15-7-8-18(17(11-15)14(3)4)20-16-9-10-19(5,6)12-16/h7-8,11,13-14,16,20H,9-10,12H2,1-6H3
InChIKeyQGABUVHKUWMLIR-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline?
The IUPAC name of N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline (CID 80705917) is N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline.
What is the SMILES notation for N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline?
The canonical SMILES for N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline is CC(C)c1ccc(NC2CCC(C)(C)C2)c(C(C)C)c1.
What is the InChIKey of N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline?
The InChIKey is QGABUVHKUWMLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-13(2)15-7-8-18(17(11-15)14(3)4)20-16-9-10-19(5,6)12-16/h7-8,11,13-14,16,20H,9-10,12H2,1-6H3.
What are the key properties of N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline?
N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline has a molecular weight of 273.46 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclopentyl)-2,4-di(propan-2-yl)aniline is sourced from PubChem (CID 80705917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).