3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol

C12H17ClN2O — CID 19774158

IUPAC3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol
SMILESOCCCNC1CCc2c(Cl)ccnc2C1
InChIInChI=1S/C12H17ClN2O/c13-11-4-6-15-12-8-9(2-3-10(11)12)14-5-1-7-16/h4,6,9,14,16H,1-3,5,7-8H2
InChIKeyCAKSPTRPPGJDEX-UHFFFAOYSA-N
MW240.73 g/mol
LogP1.56
Rot. Bonds4

About 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol

3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol (PubChem CID 19774158) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol
PubChem CID19774158
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol
SMILESOCCCNC1CCc2c(Cl)ccnc2C1
InChIInChI=1S/C12H17ClN2O/c13-11-4-6-15-12-8-9(2-3-10(11)12)14-5-1-7-16/h4,6,9,14,16H,1-3,5,7-8H2
InChIKeyCAKSPTRPPGJDEX-UHFFFAOYSA-N
XLogP1.56
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol (CID 19774158) is 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol is OCCCNC1CCc2c(Cl)ccnc2C1.
What is the InChIKey of 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol?
The InChIKey is CAKSPTRPPGJDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c13-11-4-6-15-12-8-9(2-3-10(11)12)14-5-1-7-16/h4,6,9,14,16H,1-3,5,7-8H2.
What are the key properties of 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol?
3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol has a molecular weight of 240.73 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5,6,7,8-tetrahydroquinolin-7-yl)amino]propan-1-ol is sourced from PubChem (CID 19774158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).