3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol

C9H19NO — CID 106146633

IUPAC3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol
SMILESC=CCNCC(C)(C)CCO
InChIInChI=1S/C9H19NO/c1-4-6-10-8-9(2,3)5-7-11/h4,10-11H,1,5-8H2,2-3H3
InChIKeyIXVCGGDPVBLSLR-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.17
Rot. Bonds6

About 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol

3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol (PubChem CID 106146633) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol
PubChem CID106146633
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol
SMILESC=CCNCC(C)(C)CCO
InChIInChI=1S/C9H19NO/c1-4-6-10-8-9(2,3)5-7-11/h4,10-11H,1,5-8H2,2-3H3
InChIKeyIXVCGGDPVBLSLR-UHFFFAOYSA-N
XLogP1.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-5-(prop-2-enylamino)pentan-1-ol
CID 106147093
4-[(3-hydroxy-3-methylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 106146641
4-(dodecylamino)-3,3-dimethylbutan-1-ol
CID 106146657
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanenitrile
CID 106146761
5-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147208
3,3-dimethyl-4-(2-methylsulfanylethylamino)butan-1-ol
CID 106146552
3,3-dimethyl-4-(2-methylpropylamino)butan-1-ol
CID 115876647
4,4-dimethyl-5-(3-methylbut-2-enylamino)pentan-1-ol
CID 106547377
4-(but-2-ynylamino)-3,3-dimethylbutan-1-ol
CID 106146857
3,3-dimethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 106146928
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3,3-dimethylbutan-1-ol
CID 106146692
N'-hydroxy-3-[(4-hydroxy-2,2-dimethylbutyl)amino]propanimidamide
CID 106148623

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol (CID 106146633) is 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol is C=CCNCC(C)(C)CCO.
What is the InChIKey of 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol?
The InChIKey is IXVCGGDPVBLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-4-6-10-8-9(2,3)5-7-11/h4,10-11H,1,5-8H2,2-3H3.
What are the key properties of 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol?
3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol has a molecular weight of 157.26 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(prop-2-enylamino)butan-1-ol is sourced from PubChem (CID 106146633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).