2-[1-(3-chloro-2-methylanilino)propyl]phenol

C16H18ClNO — CID 43101368

IUPAC2-[1-(3-chloro-2-methylanilino)propyl]phenol
SMILESCCC(Nc1cccc(Cl)c1C)c1ccccc1O
InChIInChI=1S/C16H18ClNO/c1-3-14(12-7-4-5-10-16(12)19)18-15-9-6-8-13(17)11(15)2/h4-10,14,18-19H,3H2,1-2H3
InChIKeyRXWSHNIYBGUFMV-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.92
Rot. Bonds4

About 2-[1-(3-chloro-2-methylanilino)propyl]phenol

2-[1-(3-chloro-2-methylanilino)propyl]phenol (PubChem CID 43101368) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylanilino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylanilino)propyl]phenol
PubChem CID43101368
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-[1-(3-chloro-2-methylanilino)propyl]phenol
SMILESCCC(Nc1cccc(Cl)c1C)c1ccccc1O
InChIInChI=1S/C16H18ClNO/c1-3-14(12-7-4-5-10-16(12)19)18-15-9-6-8-13(17)11(15)2/h4-10,14,18-19H,3H2,1-2H3
InChIKeyRXWSHNIYBGUFMV-UHFFFAOYSA-N
XLogP4.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.92
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-[1-(2-chloro-4-fluoroanilino)propyl]phenol
CID 43150463
3-chloro-2-methyl-N-(1-thiophen-2-ylpropyl)aniline
CID 43104270
2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol
CID 107788052
2-[1-(3,4-dichloroanilino)propyl]phenol
CID 43105604
3-fluoro-N-[1-(2-fluorophenyl)propyl]-2-methylaniline
CID 112676975
2-[1-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propyl]phenol
CID 81377530
2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122748
3-chloro-2-methyl-N-[1-(2-methylphenyl)ethyl]aniline
CID 43096271
1-(3-chloro-2-methylphenyl)propylhydrazine
CID 107103563
2-[1-(methylamino)propyl]phenol
CID 12862798
2-[1-[4-(dimethylamino)-2-methylanilino]propyl]phenol
CID 43676976
2-[1-(3,4-dimethylanilino)propyl]phenol
CID 43194157

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylanilino)propyl]phenol?
The IUPAC name of 2-[1-(3-chloro-2-methylanilino)propyl]phenol (CID 43101368) is 2-[1-(3-chloro-2-methylanilino)propyl]phenol.
What is the SMILES notation for 2-[1-(3-chloro-2-methylanilino)propyl]phenol?
The canonical SMILES for 2-[1-(3-chloro-2-methylanilino)propyl]phenol is CCC(Nc1cccc(Cl)c1C)c1ccccc1O.
What is the InChIKey of 2-[1-(3-chloro-2-methylanilino)propyl]phenol?
The InChIKey is RXWSHNIYBGUFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-3-14(12-7-4-5-10-16(12)19)18-15-9-6-8-13(17)11(15)2/h4-10,14,18-19H,3H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-2-methylanilino)propyl]phenol?
2-[1-(3-chloro-2-methylanilino)propyl]phenol has a molecular weight of 275.78 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylanilino)propyl]phenol is sourced from PubChem (CID 43101368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).