3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol

C11H23NO — CID 104628148

IUPAC3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol
SMILESC/C=C/CNC(CCO)C(C)(C)C
InChIInChI=1S/C11H23NO/c1-5-6-8-12-10(7-9-13)11(2,3)4/h5-6,10,12-13H,7-9H2,1-4H3/b6-5+
InChIKeyPLVZIFOWQPAXOT-AATRIKPKSA-N
MW185.31 g/mol
LogP1.95
Rot. Bonds5

About 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol

3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol (PubChem CID 104628148) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol
PubChem CID104628148
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol
SMILESC/C=C/CNC(CCO)C(C)(C)C
InChIInChI=1S/C11H23NO/c1-5-6-8-12-10(7-9-13)11(2,3)4/h5-6,10,12-13H,7-9H2,1-4H3/b6-5+
InChIKeyPLVZIFOWQPAXOT-AATRIKPKSA-N
XLogP1.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-(prop-2-enylamino)pentan-1-ol
CID 62141821
2-Methyl-2-[(prop-2-enylamino)methyl]butan-1-ol
CID 81412182
2-Ethyl-2-[(prop-2-enylamino)methyl]butan-1-ol
CID 81412280
2,2-Dimethyl-3-(3-methylbut-2-enylamino)cyclobutan-1-ol
CID 103522628
3-(3-Methylbut-2-enylamino)butan-1-ol
CID 103522708
4,4-Dimethyl-3-(2-methylprop-2-enylamino)pentan-1-ol
CID 103949823
4,4-Dimethyl-3-(prop-2-enylamino)pentan-1-ol
CID 103949835
3-(2-Bromoprop-2-enylamino)-4,4-dimethylpentan-1-ol
CID 103949892
3-Methyl-3-(prop-2-enylamino)pentan-1-ol
CID 103950051
4,4-Dimethyl-3-(pent-4-enylamino)pentan-1-ol
CID 104627994
3-[[(E)-3-chloroprop-2-enyl]amino]-4,4-dimethylpentan-1-ol
CID 104628018
4,4-Dimethyl-3-(3-methylbut-2-enylamino)pentan-1-ol
CID 104628073

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol (CID 104628148) is 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol is C/C=C/CNC(CCO)C(C)(C)C.
What is the InChIKey of 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol?
The InChIKey is PLVZIFOWQPAXOT-AATRIKPKSA-N. The full InChI is InChI=1S/C11H23NO/c1-5-6-8-12-10(7-9-13)11(2,3)4/h5-6,10,12-13H,7-9H2,1-4H3/b6-5+.
What are the key properties of 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol?
3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol has a molecular weight of 185.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-but-2-enyl]amino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 104628148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).