(1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine

C9H11N3 — CID 74891556

IUPAC(1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine
SMILESC#Cc1cnccc1[C@H](N)CN
InChIInChI=1S/C9H11N3/c1-2-7-6-12-4-3-8(7)9(11)5-10/h1,3-4,6,9H,5,10-11H2/t9-/m1/s1
InChIKeyJILQOVMJPNPDOG-SECBINFHSA-N
MW161.21 g/mol
LogP0.02
Rot. Bonds2

About (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine

(1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine (PubChem CID 74891556) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine
PubChem CID74891556
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name(1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine
SMILESC#Cc1cnccc1[C@H](N)CN
InChIInChI=1S/C9H11N3/c1-2-7-6-12-4-3-8(7)9(11)5-10/h1,3-4,6,9H,5,10-11H2/t9-/m1/s1
InChIKeyJILQOVMJPNPDOG-SECBINFHSA-N
XLogP0.02
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-ethynyl-4-pyridinyl)ethanamine
CID 74788000
4-[(1R)-1-aminobutyl]pyridine-3-carbonitrile
CID 55262869
1-[4-(4-bromophenyl)-3-pyridinyl]ethane-1,2-diamine
CID 170894582
(1R)-1-(5-ethynyl-3-pyridinyl)ethane-1,2-diamine
CID 74891559
1-(6-ethynyl-3-pyridinyl)ethane-1,2-diamine
CID 74892240
(4-ethynyl-3-pyridinyl)methanol
CID 74892542
(1S)-1-(3-chloro-4-pyridinyl)-3-fluoropropan-1-amine
CID 171218356
(1R)-1-(4-ethynyl-2-pyridinyl)ethane-1,2-diamine
CID 74891570
(1R)-2-amino-1-(3-methyl-4-pyridinyl)ethanol
CID 96848687
(1R)-1-(3-chloro-4-pyridinyl)-3-fluoropropan-1-amine;hydrochloride
CID 171198839
(3R)-3-amino-3-(3-fluoro-4-pyridinyl)propanenitrile
CID 55276827
(1S)-1-(4-bromo-3-pyridinyl)propan-1-amine
CID 130713108

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine (CID 74891556) is (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine is C#Cc1cnccc1[C@H](N)CN.
What is the InChIKey of (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine?
The InChIKey is JILQOVMJPNPDOG-SECBINFHSA-N. The full InChI is InChI=1S/C9H11N3/c1-2-7-6-12-4-3-8(7)9(11)5-10/h1,3-4,6,9H,5,10-11H2/t9-/m1/s1.
What are the key properties of (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine?
(1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine has a molecular weight of 161.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethynyl-4-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 74891556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).