4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine

C14H15Cl3N2 — CID 82577824

IUPAC4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine
SMILESCc1cc(CCCCN)c2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C14H15Cl3N2/c1-8-6-9(4-2-3-5-18)12-13(17)10(15)7-11(16)14(12)19-8/h6-7H,2-5,18H2,1H3
InChIKeyAEELGHJMWZDNBT-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.78
Rot. Bonds4

About 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine

4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine (PubChem CID 82577824) has the molecular formula C14H15Cl3N2 and a molecular weight of 317.65 g/mol. Its IUPAC name is 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine.

Molecular Properties

Compound Name4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine
PubChem CID82577824
Molecular FormulaC14H15Cl3N2
Molecular Weight317.65 g/mol
Exact Mass316.03
IUPAC Name4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine
SMILESCc1cc(CCCCN)c2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C14H15Cl3N2/c1-8-6-9(4-2-3-5-18)12-13(17)10(15)7-11(16)14(12)19-8/h6-7H,2-5,18H2,1H3
InChIKeyAEELGHJMWZDNBT-UHFFFAOYSA-N
XLogP4.78
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine 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

4-(5,7-dichloro-2-methylquinolin-4-yl)butan-1-amine
CID 82577818
4-(5,8-difluoro-2-methylquinolin-4-yl)butan-1-amine
CID 82577793
methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate
CID 82575199
5,6,8-trichloro-N,N,2-trimethylquinolin-4-amine
CID 82581254
4-(8-fluoro-6-iodo-2-methylquinolin-4-yl)butan-1-amine
CID 82577827
4-(2,6-dimethylquinolin-4-yl)butan-1-amine
CID 82577777
5,6,8-trichloro-2-methylquinoline-4-carboxylic acid
CID 82574812
6-(2-chloro-4,5-dimethylphenyl)hexan-1-amine
CID 115485082
4-(6-fluoro-2,4-dimethylquinolin-8-yl)butan-1-amine
CID 82577711
2-(6-chloro-2,8-dimethylquinolin-4-yl)ethanamine
CID 82575608
3-(2,8-dimethylquinolin-4-yl)propan-1-amine
CID 82576634
ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
CID 82580050

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine?
The IUPAC name of 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine (CID 82577824) is 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine.
What is the SMILES notation for 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine?
The canonical SMILES for 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine is Cc1cc(CCCCN)c2c(Cl)c(Cl)cc(Cl)c2n1.
What is the InChIKey of 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine?
The InChIKey is AEELGHJMWZDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2/c1-8-6-9(4-2-3-5-18)12-13(17)10(15)7-11(16)14(12)19-8/h6-7H,2-5,18H2,1H3.
What are the key properties of 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine?
4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine has a molecular weight of 317.65 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,8-trichloro-2-methylquinolin-4-yl)butan-1-amine is sourced from PubChem (CID 82577824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).