2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol

C16H16Cl3NO — CID 43674065

IUPAC2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
SMILESCCC(NCc1cc(Cl)cc(Cl)c1O)c1cccc(Cl)c1
InChIInChI=1S/C16H16Cl3NO/c1-2-15(10-4-3-5-12(17)6-10)20-9-11-7-13(18)8-14(19)16(11)21/h3-8,15,20-21H,2,9H2,1H3
InChIKeyKLICRROQPWCUDD-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.59
Rot. Bonds5

About 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol

2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol (PubChem CID 43674065) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
PubChem CID43674065
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
SMILESCCC(NCc1cc(Cl)cc(Cl)c1O)c1cccc(Cl)c1
InChIInChI=1S/C16H16Cl3NO/c1-2-15(10-4-3-5-12(17)6-10)20-9-11-7-13(18)8-14(19)16(11)21/h3-8,15,20-21H,2,9H2,1H3
InChIKeyKLICRROQPWCUDD-UHFFFAOYSA-N
XLogP5.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 55.59
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

2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752
2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
CID 43692342
2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol
CID 111449956
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
1-(3-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]propan-1-amine
CID 43673993
2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
CID 111449211
3-[1-(3-chlorophenyl)propylamino]-2-methylpropan-1-ol
CID 65031717
1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 102831822
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
CID 61318879
1-[1-(3-chlorophenyl)propylamino]-3-methylbutan-2-ol
CID 115668066

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol (CID 43674065) is 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol is CCC(NCc1cc(Cl)cc(Cl)c1O)c1cccc(Cl)c1.
What is the InChIKey of 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
The InChIKey is KLICRROQPWCUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-2-15(10-4-3-5-12(17)6-10)20-9-11-7-13(18)8-14(19)16(11)21/h3-8,15,20-21H,2,9H2,1H3.
What are the key properties of 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol has a molecular weight of 344.67 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol is sourced from PubChem (CID 43674065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).