(3S)-3-(dimethylamino)but-1-en-2-ol

C6H13NO — CID 90069632

IUPAC(3S)-3-(dimethylamino)but-1-en-2-ol
SMILESC=C(O)[C@H](C)N(C)C
InChIInChI=1S/C6H13NO/c1-5(6(2)8)7(3)4/h5,8H,2H2,1,3-4H3/t5-/m0/s1
InChIKeyBJGHEFXORUTRPA-YFKPBYRVSA-N
MW115.18 g/mol
LogP1.01
Rot. Bonds2

About (3S)-3-(dimethylamino)but-1-en-2-ol

(3S)-3-(dimethylamino)but-1-en-2-ol (PubChem CID 90069632) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)but-1-en-2-ol.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)but-1-en-2-ol
PubChem CID90069632
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name(3S)-3-(dimethylamino)but-1-en-2-ol
SMILESC=C(O)[C@H](C)N(C)C
InChIInChI=1S/C6H13NO/c1-5(6(2)8)7(3)4/h5,8H,2H2,1,3-4H3/t5-/m0/s1
InChIKeyBJGHEFXORUTRPA-YFKPBYRVSA-N
XLogP1.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-N,3-N-dimethylbut-1-ene-2,3-diamine
CID 89045153
2-(dimethylamino)propanamide;2-methylprop-2-enoic acid
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1-(methylamino)ethyl 3-(dimethylamino)-2-methylidenebutanoate
CID 174969085
(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
bis(N,N-dimethylmethanamine);2-methylprop-1-ene
CID 174752405
2-(dimethylamino)-4-methylpentan-3-one
CID 22983306
benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride
CID 22178508
(1S)-1-(dimethylamino)ethanol
CID 93477761
(1R)-1-(dimethylamino)ethanol
CID 93477762
2-(dimethylamino)propanoyl fluoride;hydrofluoride
CID 19898075
2-(dimethylamino)propanoic acid;N-methylmethanamine;2-methylpropanoic acid;hydrochloride
CID 174787599
1-N',1-N'-dimethylethane-1,1-diamine;2-methylprop-2-enoic acid;hydrochloride
CID 174987164

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)but-1-en-2-ol?
The IUPAC name of (3S)-3-(dimethylamino)but-1-en-2-ol (CID 90069632) is (3S)-3-(dimethylamino)but-1-en-2-ol.
What is the SMILES notation for (3S)-3-(dimethylamino)but-1-en-2-ol?
The canonical SMILES for (3S)-3-(dimethylamino)but-1-en-2-ol is C=C(O)[C@H](C)N(C)C.
What is the InChIKey of (3S)-3-(dimethylamino)but-1-en-2-ol?
The InChIKey is BJGHEFXORUTRPA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO/c1-5(6(2)8)7(3)4/h5,8H,2H2,1,3-4H3/t5-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)but-1-en-2-ol?
(3S)-3-(dimethylamino)but-1-en-2-ol has a molecular weight of 115.18 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)but-1-en-2-ol is sourced from PubChem (CID 90069632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).