(3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine

C7H13NO — CID 170031286

IUPAC(3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine
SMILESC#C[C@H](NC)[C@H](C)OC
InChIInChI=1S/C7H13NO/c1-5-7(8-3)6(2)9-4/h1,6-8H,2-4H3/t6-,7-/m0/s1
InChIKeyLCQHRARHYIMXIP-BQBZGAKWSA-N
MW127.19 g/mol
LogP0.24
Rot. Bonds3

About (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine

(3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine (PubChem CID 170031286) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine
PubChem CID170031286
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine
SMILESC#C[C@H](NC)[C@H](C)OC
InChIInChI=1S/C7H13NO/c1-5-7(8-3)6(2)9-4/h1,6-8H,2-4H3/t6-,7-/m0/s1
InChIKeyLCQHRARHYIMXIP-BQBZGAKWSA-N
XLogP0.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine?
The IUPAC name of (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine (CID 170031286) is (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine.
What is the SMILES notation for (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine?
The canonical SMILES for (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine is C#C[C@H](NC)[C@H](C)OC.
What is the InChIKey of (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine?
The InChIKey is LCQHRARHYIMXIP-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H13NO/c1-5-7(8-3)6(2)9-4/h1,6-8H,2-4H3/t6-,7-/m0/s1.
What are the key properties of (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine?
(3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine has a molecular weight of 127.19 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methoxy-N-methylpent-1-yn-3-amine is sourced from PubChem (CID 170031286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).