4-chloro-3-[(4-propylphenoxy)methyl]aniline

C16H18ClNO — CID 55191486

IUPAC4-chloro-3-[(4-propylphenoxy)methyl]aniline
SMILESCCCc1ccc(OCc2cc(N)ccc2Cl)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-12-4-7-15(8-5-12)19-11-13-10-14(18)6-9-16(13)17/h4-10H,2-3,11,18H2,1H3
InChIKeyQDODZGQJPBAGSC-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.45
Rot. Bonds5

About 4-chloro-3-[(4-propylphenoxy)methyl]aniline

4-chloro-3-[(4-propylphenoxy)methyl]aniline (PubChem CID 55191486) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-3-[(4-propylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(4-propylphenoxy)methyl]aniline
PubChem CID55191486
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-chloro-3-[(4-propylphenoxy)methyl]aniline
SMILESCCCc1ccc(OCc2cc(N)ccc2Cl)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-12-4-7-15(8-5-12)19-11-13-10-14(18)6-9-16(13)17/h4-10H,2-3,11,18H2,1H3
InChIKeyQDODZGQJPBAGSC-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[(4-propylphenoxy)methyl]aniline 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 4-chloro-3-[(4-propylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-3-[(4-propylphenoxy)methyl]aniline (CID 55191486) is 4-chloro-3-[(4-propylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(4-propylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(4-propylphenoxy)methyl]aniline is CCCc1ccc(OCc2cc(N)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-propylphenoxy)methyl]aniline?
The InChIKey is QDODZGQJPBAGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-3-12-4-7-15(8-5-12)19-11-13-10-14(18)6-9-16(13)17/h4-10H,2-3,11,18H2,1H3.
What are the key properties of 4-chloro-3-[(4-propylphenoxy)methyl]aniline?
4-chloro-3-[(4-propylphenoxy)methyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-propylphenoxy)methyl]aniline is sourced from PubChem (CID 55191486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).