N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine

C14H13ClN2 — CID 114415420

IUPACN-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H13ClN2/c1-3-10(2)17-9-11-6-7-13(15)12-5-4-8-16-14(11)12/h1,4-8,10,17H,9H2,2H3
InChIKeyOSIVDHYOJYSTHP-UHFFFAOYSA-N
MW244.73 g/mol
LogP3.00
Rot. Bonds3

About N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine

N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine (PubChem CID 114415420) has the molecular formula C14H13ClN2 and a molecular weight of 244.73 g/mol. Its IUPAC name is N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine
PubChem CID114415420
Molecular FormulaC14H13ClN2
Molecular Weight244.73 g/mol
Exact Mass244.08
IUPAC NameN-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H13ClN2/c1-3-10(2)17-9-11-6-7-13(15)12-5-4-8-16-14(11)12/h1,4-8,10,17H,9H2,2H3
InChIKeyOSIVDHYOJYSTHP-UHFFFAOYSA-N
XLogP3.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.73
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-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

N-[(5-chloroquinolin-8-yl)methyl]-4-methylhexan-2-amine
CID 115959389
N-[(5-chloroquinolin-8-yl)methyl]-1-ethoxypropan-2-amine
CID 112699454
N-[(5-chloroquinolin-8-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 115697482
2-[(5-chloroquinolin-8-yl)methylamino]-N-methylpropanamide
CID 112617733
ethyl 2-[(5-chloroquinolin-8-yl)methylamino]propanoate
CID 115959237
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928
1-(5-chloroquinolin-8-yl)-N-ethoxymethanamine
CID 112686388
1-(5-chloroquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115697268
1-(5-chloroquinolin-8-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 115697462
N-[(5-chloroquinolin-8-yl)methyl]-2-(3-methylbutoxy)ethanamine
CID 115697403
N'-butan-2-yl-N-[(5-chloroquinolin-8-yl)methyl]-N'-methylethane-1,2-diamine
CID 103765844
4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline
CID 115958965

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine (CID 114415420) is N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine is C#CC(C)NCc1ccc(Cl)c2cccnc12.
What is the InChIKey of N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine?
The InChIKey is OSIVDHYOJYSTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2/c1-3-10(2)17-9-11-6-7-13(15)12-5-4-8-16-14(11)12/h1,4-8,10,17H,9H2,2H3.
What are the key properties of N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine?
N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine has a molecular weight of 244.73 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloroquinolin-8-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114415420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).