2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol

C16H17Cl2NO — CID 115904752

IUPAC2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
SMILESCCC(NCc1cccc(Cl)c1O)c1cccc(Cl)c1
InChIInChI=1S/C16H17Cl2NO/c1-2-15(11-5-3-7-13(17)9-11)19-10-12-6-4-8-14(18)16(12)20/h3-9,15,19-20H,2,10H2,1H3
InChIKeyKVGBBTILKKSDKA-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.94
Rot. Bonds5

About 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol

2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol (PubChem CID 115904752) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
PubChem CID115904752
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
SMILESCCC(NCc1cccc(Cl)c1O)c1cccc(Cl)c1
InChIInChI=1S/C16H17Cl2NO/c1-2-15(11-5-3-7-13(17)9-11)19-10-12-6-4-8-14(18)16(12)20/h3-9,15,19-20H,2,10H2,1H3
InChIKeyKVGBBTILKKSDKA-UHFFFAOYSA-N
XLogP4.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.94
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

2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065
1-(3-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]propan-1-amine
CID 43673993
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
CID 61318879
1-(4-chlorophenyl)-N-[(2,3-dichlorophenyl)methyl]propan-1-amine
CID 43434316
3-[1-(3-chlorophenyl)propylamino]-2-methylpropan-1-ol
CID 65031717
2-chloro-6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 103940649
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
1-[1-(3-chlorophenyl)propylamino]-3-methylbutan-2-ol
CID 115668066
1-[1-(3-chlorophenyl)propylamino]pentan-3-ol
CID 113262773
2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115908828
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol (CID 115904752) is 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol is CCC(NCc1cccc(Cl)c1O)c1cccc(Cl)c1.
What is the InChIKey of 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
The InChIKey is KVGBBTILKKSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-2-15(11-5-3-7-13(17)9-11)19-10-12-6-4-8-14(18)16(12)20/h3-9,15,19-20H,2,10H2,1H3.
What are the key properties of 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol?
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol has a molecular weight of 310.22 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol is sourced from PubChem (CID 115904752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).