3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline

C14H20ClN — CID 80692538

IUPAC3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline
SMILESCc1ccc(NC2CCC(C)(C)C2)cc1Cl
InChIInChI=1S/C14H20ClN/c1-10-4-5-11(8-13(10)15)16-12-6-7-14(2,3)9-12/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyRVFNCVGIEWIMSQ-UHFFFAOYSA-N
MW237.77 g/mol
LogP4.64
Rot. Bonds2

About 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline

3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline (PubChem CID 80692538) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline
PubChem CID80692538
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline
SMILESCc1ccc(NC2CCC(C)(C)C2)cc1Cl
InChIInChI=1S/C14H20ClN/c1-10-4-5-11(8-13(10)15)16-12-6-7-14(2,3)9-12/h4-5,8,12,16H,6-7,9H2,1-3H3
InChIKeyRVFNCVGIEWIMSQ-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline?
The IUPAC name of 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline (CID 80692538) is 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline.
What is the SMILES notation for 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline?
The canonical SMILES for 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline is Cc1ccc(NC2CCC(C)(C)C2)cc1Cl.
What is the InChIKey of 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline?
The InChIKey is RVFNCVGIEWIMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN/c1-10-4-5-11(8-13(10)15)16-12-6-7-14(2,3)9-12/h4-5,8,12,16H,6-7,9H2,1-3H3.
What are the key properties of 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline?
3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline has a molecular weight of 237.77 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3-dimethylcyclopentyl)-4-methylaniline is sourced from PubChem (CID 80692538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).