(7S)-oct-4-yne-1,7-diamine

C8H16N2 — CID 55285298

IUPAC(7S)-oct-4-yne-1,7-diamine
SMILESC[C@H](N)CC#CCCCN
InChIInChI=1S/C8H16N2/c1-8(10)6-4-2-3-5-7-9/h8H,3,5-7,9-10H2,1H3/t8-/m0/s1
InChIKeyALRWVDMPEJCSHL-QMMMGPOBSA-N
MW140.23 g/mol
LogP0.47
Rot. Bonds3

About (7S)-oct-4-yne-1,7-diamine

(7S)-oct-4-yne-1,7-diamine (PubChem CID 55285298) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is (7S)-oct-4-yne-1,7-diamine.

Molecular Properties

Compound Name(7S)-oct-4-yne-1,7-diamine
PubChem CID55285298
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name(7S)-oct-4-yne-1,7-diamine
SMILESC[C@H](N)CC#CCCCN
InChIInChI=1S/C8H16N2/c1-8(10)6-4-2-3-5-7-9/h8H,3,5-7,9-10H2,1H3/t8-/m0/s1
InChIKeyALRWVDMPEJCSHL-QMMMGPOBSA-N
XLogP0.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-oct-4-yne-1,7-diamine?
The IUPAC name of (7S)-oct-4-yne-1,7-diamine (CID 55285298) is (7S)-oct-4-yne-1,7-diamine.
What is the SMILES notation for (7S)-oct-4-yne-1,7-diamine?
The canonical SMILES for (7S)-oct-4-yne-1,7-diamine is C[C@H](N)CC#CCCCN.
What is the InChIKey of (7S)-oct-4-yne-1,7-diamine?
The InChIKey is ALRWVDMPEJCSHL-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16N2/c1-8(10)6-4-2-3-5-7-9/h8H,3,5-7,9-10H2,1H3/t8-/m0/s1.
What are the key properties of (7S)-oct-4-yne-1,7-diamine?
(7S)-oct-4-yne-1,7-diamine has a molecular weight of 140.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-oct-4-yne-1,7-diamine is sourced from PubChem (CID 55285298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).