N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine

C12H15ClN2 — CID 115683729

IUPACN-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2/c1-3-5-11(4-2)14-8-10-6-7-12(13)15-9-10/h1,6-7,9,11,14H,4-5,8H2,2H3
InChIKeyOITDOADKKIRZLD-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.63
Rot. Bonds5

About N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine

N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine (PubChem CID 115683729) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine
PubChem CID115683729
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN2/c1-3-5-11(4-2)14-8-10-6-7-12(13)15-9-10/h1,6-7,9,11,14H,4-5,8H2,2H3
InChIKeyOITDOADKKIRZLD-UHFFFAOYSA-N
XLogP2.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-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-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
CID 115776759
N-[(3,4-dimethylphenyl)methyl]hex-5-yn-3-amine
CID 115654879
N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine
CID 115654929
N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
CID 115876568
(2S)-2-[(6-chloro-3-pyridinyl)methylamino]-3-methylbutan-1-ol
CID 103740251
N-[(6-chloro-3-pyridinyl)methyl]-4-methoxybutan-2-amine
CID 115683665
N-[(1-tert-butylpyrazol-4-yl)methyl]hex-5-yn-3-amine
CID 115654889
N-(1,3-thiazol-2-ylmethyl)hex-5-yn-3-amine
CID 115654848
5-chloro-N-hex-5-yn-3-ylpyridin-2-amine
CID 115658807
6-chloro-N-hex-5-yn-3-ylpyridin-2-amine
CID 106195659
(2S)-2-[(6-methyl-3-pyridinyl)methylamino]butan-1-ol
CID 104980540
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine (CID 115683729) is N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine?
The InChIKey is OITDOADKKIRZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-3-5-11(4-2)14-8-10-6-7-12(13)15-9-10/h1,6-7,9,11,14H,4-5,8H2,2H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine?
N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine has a molecular weight of 222.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115683729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).