(3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine

C10H19NO — CID 167275287

IUPAC(3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine
SMILESC#C[C@H](NCC(C)C)[C@@H](C)OC
InChIInChI=1S/C10H19NO/c1-6-10(9(4)12-5)11-7-8(2)3/h1,8-11H,7H2,2-5H3/t9-,10+/m1/s1
InChIKeySUSUGHNDSSXMRZ-ZJUUUORDSA-N
MW169.27 g/mol
LogP1.27
Rot. Bonds5

About (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine

(3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine (PubChem CID 167275287) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine
PubChem CID167275287
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine
SMILESC#C[C@H](NCC(C)C)[C@@H](C)OC
InChIInChI=1S/C10H19NO/c1-6-10(9(4)12-5)11-7-8(2)3/h1,8-11H,7H2,2-5H3/t9-,10+/m1/s1
InChIKeySUSUGHNDSSXMRZ-ZJUUUORDSA-N
XLogP1.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.27
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,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine?
The IUPAC name of (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine (CID 167275287) is (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine.
What is the SMILES notation for (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine?
The canonical SMILES for (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine is C#C[C@H](NCC(C)C)[C@@H](C)OC.
What is the InChIKey of (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine?
The InChIKey is SUSUGHNDSSXMRZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H19NO/c1-6-10(9(4)12-5)11-7-8(2)3/h1,8-11H,7H2,2-5H3/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine?
(3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine has a molecular weight of 169.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methoxy-N-(2-methylpropyl)pent-1-yn-3-amine is sourced from PubChem (CID 167275287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).