3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline

C16H22ClNO — CID 43727182

IUPAC3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NC(C2CC2)C2CC2)cc1Cl
InChIInChI=1S/C16H22ClNO/c1-10(2)19-15-8-7-13(9-14(15)17)18-16(11-3-4-11)12-5-6-12/h7-12,16,18H,3-6H2,1-2H3
InChIKeyLOLZXQIWJYYNHK-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.73
Rot. Bonds6

About 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline

3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline (PubChem CID 43727182) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline
PubChem CID43727182
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NC(C2CC2)C2CC2)cc1Cl
InChIInChI=1S/C16H22ClNO/c1-10(2)19-15-8-7-13(9-14(15)17)18-16(11-3-4-11)12-5-6-12/h7-12,16,18H,3-6H2,1-2H3
InChIKeyLOLZXQIWJYYNHK-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline (CID 43727182) is 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NC(C2CC2)C2CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline?
The InChIKey is LOLZXQIWJYYNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-10(2)19-15-8-7-13(9-14(15)17)18-16(11-3-4-11)12-5-6-12/h7-12,16,18H,3-6H2,1-2H3.
What are the key properties of 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline?
3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline has a molecular weight of 279.81 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 43727182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).