3-chloro-2-[(2-propylanilino)methyl]phenol

C16H18ClNO — CID 114317993

IUPAC3-chloro-2-[(2-propylanilino)methyl]phenol
SMILESCCCc1ccccc1NCc1c(O)cccc1Cl
InChIInChI=1S/C16H18ClNO/c1-2-6-12-7-3-4-9-15(12)18-11-13-14(17)8-5-10-16(13)19/h3-5,7-10,18-19H,2,6,11H2,1H3
InChIKeyYNYAXIYSOJSBTJ-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.61
Rot. Bonds5

About 3-chloro-2-[(2-propylanilino)methyl]phenol

3-chloro-2-[(2-propylanilino)methyl]phenol (PubChem CID 114317993) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-2-[(2-propylanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2-propylanilino)methyl]phenol
PubChem CID114317993
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-2-[(2-propylanilino)methyl]phenol
SMILESCCCc1ccccc1NCc1c(O)cccc1Cl
InChIInChI=1S/C16H18ClNO/c1-2-6-12-7-3-4-9-15(12)18-11-13-14(17)8-5-10-16(13)19/h3-5,7-10,18-19H,2,6,11H2,1H3
InChIKeyYNYAXIYSOJSBTJ-UHFFFAOYSA-N
XLogP4.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[2-[(2,6-dichlorophenyl)methylamino]phenyl]methanol
CID 43229623
3-chloro-2-[(2-iodoanilino)methyl]phenol
CID 113276494
2,4-dichloro-6-[(2-propylanilino)methyl]phenol
CID 43687415
3-chloro-2-propylphenol
CID 15747295
N-[(2,6-dichlorophenyl)methyl]-2-(methoxymethyl)aniline
CID 43677929
3-chloro-2-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 114318234
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-ethylaniline
CID 83169174
3-chloro-2-[(4-pentylanilino)methyl]phenol
CID 114317906
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962
2-propyl-N-(pyrimidin-2-ylmethyl)aniline
CID 62700857
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
2-[(2-propylanilino)methyl]benzoic acid
CID 103246196

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-propylanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2-propylanilino)methyl]phenol (CID 114317993) is 3-chloro-2-[(2-propylanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2-propylanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2-propylanilino)methyl]phenol is CCCc1ccccc1NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(2-propylanilino)methyl]phenol?
The InChIKey is YNYAXIYSOJSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-6-12-7-3-4-9-15(12)18-11-13-14(17)8-5-10-16(13)19/h3-5,7-10,18-19H,2,6,11H2,1H3.
What are the key properties of 3-chloro-2-[(2-propylanilino)methyl]phenol?
3-chloro-2-[(2-propylanilino)methyl]phenol has a molecular weight of 275.78 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-propylanilino)methyl]phenol is sourced from PubChem (CID 114317993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).