N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine

C11H13ClN2S — CID 115642873

IUPACN-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cccnc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-7-15-8-6-13-9-10-4-3-5-14-11(10)12/h1,3-5,13H,6-9H2
InChIKeyNHXWEJFJVCFCBE-UHFFFAOYSA-N
MW240.76 g/mol
LogP2.19
Rot. Bonds6

About N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 115642873) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID115642873
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC NameN-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cccnc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-7-15-8-6-13-9-10-4-3-5-14-11(10)12/h1,3-5,13H,6-9H2
InChIKeyNHXWEJFJVCFCBE-UHFFFAOYSA-N
XLogP2.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639168
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
2-[2-[(2-chloro-3-pyridinyl)methylamino]ethoxy]ethanol
CID 82681883
N-[(6-methyl-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 104755850
N-[(2-chloro-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 115614135
N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
CID 115642921
1-(2-chloro-3-pyridinyl)-N-[(2-methylphenyl)methyl]methanamine
CID 83303844
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444
N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
CID 115891511
3-[(2-chloro-3-pyridinyl)methylamino]-N-methylpropanamide
CID 115641584
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 115642873) is N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1cccnc1Cl.
What is the InChIKey of N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is NHXWEJFJVCFCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-2-7-15-8-6-13-9-10-4-3-5-14-11(10)12/h1,3-5,13H,6-9H2.
What are the key properties of N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 240.76 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115642873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).