3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol

C17H20ClNO — CID 78959937

IUPAC3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol
SMILESCCC(NCc1c(O)cccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C17H20ClNO/c1-3-16(13-9-7-12(2)8-10-13)19-11-14-15(18)5-4-6-17(14)20/h4-10,16,19-20H,3,11H2,1-2H3
InChIKeyKVQKLIIOFFQPJZ-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.59
Rot. Bonds5

About 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol

3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol (PubChem CID 78959937) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol
PubChem CID78959937
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol
SMILESCCC(NCc1c(O)cccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C17H20ClNO/c1-3-16(13-9-7-12(2)8-10-13)19-11-14-15(18)5-4-6-17(14)20/h4-10,16,19-20H,3,11H2,1-2H3
InChIKeyKVQKLIIOFFQPJZ-UHFFFAOYSA-N
XLogP4.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.59
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

1-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]propan-1-amine
CID 43081616
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
1-(4-methylphenyl)-N-[(3-methylphenyl)methyl]propan-1-amine
CID 43080790
3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
CID 61318879
2,6-dimethyl-4-[[1-(4-methylphenyl)propylamino]methyl]phenol
CID 43221263
(2S)-1-[[(1R)-1-(4-methylphenyl)propyl]amino]propan-2-ol
CID 93081997
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
1-(4-chlorophenyl)-N-[(2,3-dichlorophenyl)methyl]propan-1-amine
CID 43434316
2-bromo-4-[[1-(4-methylphenyl)propylamino]methyl]phenol
CID 60657857
2-[(2,6-dichlorophenyl)methylamino]-2-phenylethanol
CID 63182715
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
CID 130678450
3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
CID 78960257

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol (CID 78959937) is 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol is CCC(NCc1c(O)cccc1Cl)c1ccc(C)cc1.
What is the InChIKey of 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol?
The InChIKey is KVQKLIIOFFQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-16(13-9-7-12(2)8-10-13)19-11-14-15(18)5-4-6-17(14)20/h4-10,16,19-20H,3,11H2,1-2H3.
What are the key properties of 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol?
3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol has a molecular weight of 289.81 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol is sourced from PubChem (CID 78959937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).