1,3-bis(prop-2-ynoxy)propan-2-amine

C9H13NO2 — CID 166692396

IUPAC1,3-bis(prop-2-ynoxy)propan-2-amine
SMILESC#CCOCC(N)COCC#C
InChIInChI=1S/C9H13NO2/c1-3-5-11-7-9(10)8-12-6-4-2/h1-2,9H,5-8,10H2
InChIKeyDVEILOXEDXFISB-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.39
Rot. Bonds6

About 1,3-bis(prop-2-ynoxy)propan-2-amine

1,3-bis(prop-2-ynoxy)propan-2-amine (PubChem CID 166692396) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1,3-bis(prop-2-ynoxy)propan-2-amine.

Molecular Properties

Compound Name1,3-bis(prop-2-ynoxy)propan-2-amine
PubChem CID166692396
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1,3-bis(prop-2-ynoxy)propan-2-amine
SMILESC#CCOCC(N)COCC#C
InChIInChI=1S/C9H13NO2/c1-3-5-11-7-9(10)8-12-6-4-2/h1-2,9H,5-8,10H2
InChIKeyDVEILOXEDXFISB-UHFFFAOYSA-N
XLogP-0.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-prop-2-ynoxypropane
CID 57470525
(1S)-1-phenyl-2-prop-2-ynoxyethanamine
CID 146597037
3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane
CID 140958843
1-prop-2-ynoxyethanamine
CID 22236862
methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate
CID 44542821
methyl 2-acetamido-3-prop-2-ynoxypropanoate
CID 75046402
dichloro-dihydroxy-[3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]-λ5-phosphane
CID 175386707
CID 172894425
CID 172894425
O-(2-prop-2-ynoxyethyl)hydroxylamine;hydrochloride
CID 163342975
4-prop-2-ynoxybutan-1-amine
CID 126972070
3-prop-2-ynoxypropan-1-amine;hydrochloride
CID 154853238
2,3,4,5-tetrahydroxy-6-prop-2-ynoxyhexanal
CID 86233463

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-ynoxy)propan-2-amine?
The IUPAC name of 1,3-bis(prop-2-ynoxy)propan-2-amine (CID 166692396) is 1,3-bis(prop-2-ynoxy)propan-2-amine.
What is the SMILES notation for 1,3-bis(prop-2-ynoxy)propan-2-amine?
The canonical SMILES for 1,3-bis(prop-2-ynoxy)propan-2-amine is C#CCOCC(N)COCC#C.
What is the InChIKey of 1,3-bis(prop-2-ynoxy)propan-2-amine?
The InChIKey is DVEILOXEDXFISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-11-7-9(10)8-12-6-4-2/h1-2,9H,5-8,10H2.
What are the key properties of 1,3-bis(prop-2-ynoxy)propan-2-amine?
1,3-bis(prop-2-ynoxy)propan-2-amine has a molecular weight of 167.21 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-ynoxy)propan-2-amine is sourced from PubChem (CID 166692396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).