4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline

C13H18ClNO2 — CID 112740954

IUPAC4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline
SMILESCc1c(Cl)ccc(N)c1OCC1CCOCC1
InChIInChI=1S/C13H18ClNO2/c1-9-11(14)2-3-12(15)13(9)17-8-10-4-6-16-7-5-10/h2-3,10H,4-8,15H2,1H3
InChIKeyZJTJCXUZPOFMBJ-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.04
Rot. Bonds3

About 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline

4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline (PubChem CID 112740954) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline.

Molecular Properties

Compound Name4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline
PubChem CID112740954
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline
SMILESCc1c(Cl)ccc(N)c1OCC1CCOCC1
InChIInChI=1S/C13H18ClNO2/c1-9-11(14)2-3-12(15)13(9)17-8-10-4-6-16-7-5-10/h2-3,10H,4-8,15H2,1H3
InChIKeyZJTJCXUZPOFMBJ-UHFFFAOYSA-N
XLogP3.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-4-(oxan-4-ylmethoxy)aniline
CID 62384730
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415
2-ethoxy-4-(oxan-4-ylmethoxy)aniline
CID 63678220
1-methyl-3-(oxan-4-ylmethoxy)pyrazol-4-amine
CID 103079156
4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]oxane
CID 62385711
1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
CID 104613309
4-(oxan-4-ylmethoxy)-2-propan-2-yloxyaniline
CID 83002627
2-(oxan-4-ylmethoxy)pyridin-4-amine
CID 62381987
1-[3-chloro-6-(oxan-4-ylmethoxy)-2-pyridinyl]-N-methylmethanamine
CID 55066112
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528
8-(oxan-4-ylmethoxymethyl)quinolin-5-amine
CID 62383132
2-chloro-6-(oxolan-3-ylmethoxy)aniline
CID 104835038

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline?
The IUPAC name of 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline (CID 112740954) is 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline.
What is the SMILES notation for 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline?
The canonical SMILES for 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline is Cc1c(Cl)ccc(N)c1OCC1CCOCC1.
What is the InChIKey of 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline?
The InChIKey is ZJTJCXUZPOFMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-11(14)2-3-12(15)13(9)17-8-10-4-6-16-7-5-10/h2-3,10H,4-8,15H2,1H3.
What are the key properties of 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline?
4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline has a molecular weight of 255.74 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-2-(oxan-4-ylmethoxy)aniline is sourced from PubChem (CID 112740954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).