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

C17H20ClNO2 — CID 107710624

IUPAC2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol
SMILESCCC(NC(C)c1c(O)cccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2/c1-3-14(12-7-9-13(18)10-8-12)19-11(2)17-15(20)5-4-6-16(17)21/h4-11,14,19-21H,3H2,1-2H3
InChIKeyTXZWRHDPWRPQOE-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.55
Rot. Bonds5

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

2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol (PubChem CID 107710624) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol
PubChem CID107710624
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol
SMILESCCC(NC(C)c1c(O)cccc1O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2/c1-3-14(12-7-9-13(18)10-8-12)19-11(2)17-15(20)5-4-6-16(17)21/h4-11,14,19-21H,3H2,1-2H3
InChIKeyTXZWRHDPWRPQOE-UHFFFAOYSA-N
XLogP4.55
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
1-(4-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43097661
1-(3-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353113
N-[1-(3-bromophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 43673292
1-(4-bromophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353537
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 81354126
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(4-ethylphenyl)propan-1-amine
CID 81350091
N-[3-[1-[1-(4-chlorophenyl)propylamino]ethyl]phenyl]acetamide
CID 119139033
1-(4-chlorophenyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]propan-1-amine
CID 79040582
3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
CID 61318879
1-(4-chlorophenyl)-N-[(1S)-1-pyridin-2-ylethyl]propan-1-amine
CID 79040070
1-(4-chlorophenyl)-N-[(1R)-1-pyridin-2-ylethyl]propan-1-amine
CID 81401492

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol (CID 107710624) is 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol is CCC(NC(C)c1c(O)cccc1O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol?
The InChIKey is TXZWRHDPWRPQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-3-14(12-7-9-13(18)10-8-12)19-11(2)17-15(20)5-4-6-16(17)21/h4-11,14,19-21H,3H2,1-2H3.
What are the key properties of 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol?
2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol has a molecular weight of 305.81 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-chlorophenyl)propylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).