3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol

C16H18ClNO2 — CID 61318879

IUPAC3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
SMILESCCC(NCc1cccc(O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-2-14(11-6-8-13(17)9-7-11)18-10-12-4-3-5-15(19)16(12)20/h3-9,14,18-20H,2,10H2,1H3
InChIKeyLRINSFLJRPDFKY-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.99
Rot. Bonds5

About 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol

3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol (PubChem CID 61318879) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
PubChem CID61318879
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
SMILESCCC(NCc1cccc(O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-2-14(11-6-8-13(17)9-7-11)18-10-12-4-3-5-15(19)16(12)20/h3-9,14,18-20H,2,10H2,1H3
InChIKeyLRINSFLJRPDFKY-UHFFFAOYSA-N
XLogP3.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[(2,3-dichlorophenyl)methyl]propan-1-amine
CID 43434316
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752
2-[(1-phenylpropylamino)methyl]phenol
CID 62305715
1-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]propan-1-amine
CID 43234899
2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol
CID 107710624
4-[1-[(2-ethylphenyl)methylamino]propyl]phenol
CID 64680918
4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953063
1-(4-chlorophenyl)-N-[(3-ethyl-2-pyridinyl)methyl]propan-1-amine
CID 82732749
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
3-chloro-2-[[1-(4-methylphenyl)propylamino]methyl]phenol
CID 78959937
2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
CID 43692342
1-(4-chlorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]propan-1-amine
CID 103711055

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol (CID 61318879) is 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol is CCC(NCc1cccc(O)c1O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol?
The InChIKey is LRINSFLJRPDFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-2-14(11-6-8-13(17)9-7-11)18-10-12-4-3-5-15(19)16(12)20/h3-9,14,18-20H,2,10H2,1H3.
What are the key properties of 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol?
3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol has a molecular weight of 291.78 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).