3-(aminomethyl)-N-but-3-ynyloxolan-3-amine

C9H16N2O — CID 116641093

IUPAC3-(aminomethyl)-N-but-3-ynyloxolan-3-amine
SMILESC#CCCNC1(CN)CCOC1
InChIInChI=1S/C9H16N2O/c1-2-3-5-11-9(7-10)4-6-12-8-9/h1,11H,3-8,10H2
InChIKeyHFRPNMFBRDSEIA-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.28
Rot. Bonds4

About 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine

3-(aminomethyl)-N-but-3-ynyloxolan-3-amine (PubChem CID 116641093) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-but-3-ynyloxolan-3-amine
PubChem CID116641093
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(aminomethyl)-N-but-3-ynyloxolan-3-amine
SMILESC#CCCNC1(CN)CCOC1
InChIInChI=1S/C9H16N2O/c1-2-3-5-11-9(7-10)4-6-12-8-9/h1,11H,3-8,10H2
InChIKeyHFRPNMFBRDSEIA-UHFFFAOYSA-N
XLogP-0.28
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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-[[3-(aminomethyl)oxolan-3-yl]amino]ethanol;ethane
CID 144870956
3-(aminomethyl)-N-pent-3-ynyloxan-3-amine
CID 116643547
4-(aminomethyl)-N-prop-2-ynyloxan-4-amine
CID 65379972
4-(aminomethyl)-N-but-3-ynyl-2-propyloxan-4-amine
CID 116641218
1-(aminomethyl)-N-but-3-ynyl-4,4-dimethylcycloheptan-1-amine
CID 116641100
1-(aminomethyl)-N-but-3-ynyl-3-methylcyclohexan-1-amine
CID 116641321
3-(aminomethyl)-N-[2-(cyclopenten-1-yl)ethyl]oxolan-3-amine
CID 106173343
4-(aminomethyl)-N-but-3-ynyl-1-methylazepan-4-amine
CID 116641261
3-(aminomethyl)-N-hex-1-yn-3-yloxolan-3-amine
CID 106228501
3-(aminomethyl)-N-benzyloxolan-3-amine
CID 65384002
3-[(but-3-ynylamino)methyl]oxolan-3-ol
CID 106100602
1-(aminomethyl)-N-but-3-ynyl-4-ethylcycloheptan-1-amine
CID 116641005

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine (CID 116641093) is 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine is C#CCCNC1(CN)CCOC1.
What is the InChIKey of 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine?
The InChIKey is HFRPNMFBRDSEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-3-5-11-9(7-10)4-6-12-8-9/h1,11H,3-8,10H2.
What are the key properties of 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine?
3-(aminomethyl)-N-but-3-ynyloxolan-3-amine has a molecular weight of 168.24 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-but-3-ynyloxolan-3-amine is sourced from PubChem (CID 116641093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).