N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane

C14H29NO — CID 142616069

IUPACN-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane
SMILESCC.CC#CCOCCCN(C)CC(C)C
InChIInChI=1S/C12H23NO.C2H6/c1-5-6-9-14-10-7-8-13(4)11-12(2)3;1-2/h12H,7-11H2,1-4H3;1-2H3
InChIKeyOGMMMQXDUJGPAC-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.03
Rot. Bonds7

About N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane

N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane (PubChem CID 142616069) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane.

Molecular Properties

Compound NameN-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane
PubChem CID142616069
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC NameN-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane
SMILESCC.CC#CCOCCCN(C)CC(C)C
InChIInChI=1S/C12H23NO.C2H6/c1-5-6-9-14-10-7-8-13(4)11-12(2)3;1-2/h12H,7-11H2,1-4H3;1-2H3
InChIKeyOGMMMQXDUJGPAC-UHFFFAOYSA-N
XLogP3.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane?
The IUPAC name of N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane (CID 142616069) is N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane.
What is the SMILES notation for N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane?
The canonical SMILES for N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane is CC.CC#CCOCCCN(C)CC(C)C.
What is the InChIKey of N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane?
The InChIKey is OGMMMQXDUJGPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C2H6/c1-5-6-9-14-10-7-8-13(4)11-12(2)3;1-2/h12H,7-11H2,1-4H3;1-2H3.
What are the key properties of N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane?
N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane has a molecular weight of 227.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-but-2-ynoxypropyl)-N,2-dimethylpropan-1-amine;ethane is sourced from PubChem (CID 142616069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).