4-propan-2-yloxybut-2-yn-1-amine

C7H13NO — CID 115011148

IUPAC4-propan-2-yloxybut-2-yn-1-amine
SMILESCC(C)OCC#CCN
InChIInChI=1S/C7H13NO/c1-7(2)9-6-4-3-5-8/h7H,5-6,8H2,1-2H3
InChIKeyUUXMXPGFAAUCEZ-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.37
Rot. Bonds2

About 4-propan-2-yloxybut-2-yn-1-amine

4-propan-2-yloxybut-2-yn-1-amine (PubChem CID 115011148) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-propan-2-yloxybut-2-yn-1-amine.

Molecular Properties

Compound Name4-propan-2-yloxybut-2-yn-1-amine
PubChem CID115011148
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-propan-2-yloxybut-2-yn-1-amine
SMILESCC(C)OCC#CCN
InChIInChI=1S/C7H13NO/c1-7(2)9-6-4-3-5-8/h7H,5-6,8H2,1-2H3
InChIKeyUUXMXPGFAAUCEZ-UHFFFAOYSA-N
XLogP0.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-di(propan-2-yloxy)but-2-yne
CID 59470661
5-propan-2-yloxypent-3-ynal
CID 115011370
2-propan-2-yloxyethanamine
CID 533866
1-(2,2-dimethyl-1-oct-2-ynoxypropoxy)oct-2-yne
CID 169300331
4-aminobut-2-yn-1-ol
CID 12707110
4-methyl-1-propan-2-yloxypent-2-yne;2-methyl-1-propan-2-yloxypropane;4-methyl-N-propan-2-ylpent-2-yn-1-amine
CID 159921747
3-propan-2-yloxypropan-1-amine;hydrochloride
CID 18670799
hexa-2,4-diyne-1,6-diamine
CID 10057458
3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 81061798
1,1-bis(but-2-ynoxy)-2-methylpropane
CID 90242892
1-(1-methoxypropan-2-yloxy)pent-2-yne
CID 87214396
[2-(propan-2-yloxymethyl)phenyl]methanamine
CID 18070374

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxybut-2-yn-1-amine?
The IUPAC name of 4-propan-2-yloxybut-2-yn-1-amine (CID 115011148) is 4-propan-2-yloxybut-2-yn-1-amine.
What is the SMILES notation for 4-propan-2-yloxybut-2-yn-1-amine?
The canonical SMILES for 4-propan-2-yloxybut-2-yn-1-amine is CC(C)OCC#CCN.
What is the InChIKey of 4-propan-2-yloxybut-2-yn-1-amine?
The InChIKey is UUXMXPGFAAUCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2)9-6-4-3-5-8/h7H,5-6,8H2,1-2H3.
What are the key properties of 4-propan-2-yloxybut-2-yn-1-amine?
4-propan-2-yloxybut-2-yn-1-amine has a molecular weight of 127.19 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxybut-2-yn-1-amine is sourced from PubChem (CID 115011148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).