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

C12H17NO — CID 155453900

IUPAC(3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol
SMILESC[C@@H](C(O)=Cc1ccccc1)N(C)C
InChIInChI=1S/C12H17NO/c1-10(13(2)3)12(14)9-11-7-5-4-6-8-11/h4-10,14H,1-3H3/t10-/m0/s1
InChIKeyZZSQTCMZJNWNCI-JTQLQIEISA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds3

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

(3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol (PubChem CID 155453900) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol
PubChem CID155453900
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol
SMILESC[C@@H](C(O)=Cc1ccccc1)N(C)C
InChIInChI=1S/C12H17NO/c1-10(13(2)3)12(14)9-11-7-5-4-6-8-11/h4-10,14H,1-3H3/t10-/m0/s1
InChIKeyZZSQTCMZJNWNCI-JTQLQIEISA-N
XLogP2.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.54
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

(Z)-3-chloro-N,N-dimethyl-4-phenylbut-3-en-2-amine
CID 100948034
(E)-N,N-dimethyl-1-phenylprop-1-en-2-amine
CID 12573346
(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
CID 68940500
N-[(E)-1-bromo-2-phenylethenyl]-N-methylaniline
CID 132574218
(Z)-4-phenylbut-3-ene-1,2,3-triol
CID 5463840
(3-benzylidene-4-phenylpentan-2-yl)benzene
CID 10781434
2,3-dihydroxy-4-phenylbut-3-enoic acid
CID 70396355
(3E)-3-benzylidenepentan-2-ol
CID 135080947
(E,2S)-3,4-diphenylbut-3-en-2-ol
CID 177489258
(E)-3,4-dimethyl-5-phenylpent-4-en-2-ol
CID 13214341
(E)-2,3-diphenyl-N-propan-2-ylprop-2-en-1-amine
CID 11402493
[(E)-1-(dimethylamino)-2-methyl-3-phenylprop-2-enylidene]chromium
CID 135076058

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol?
The IUPAC name of (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol (CID 155453900) is (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol.
What is the SMILES notation for (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol?
The canonical SMILES for (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol is C[C@@H](C(O)=Cc1ccccc1)N(C)C.
What is the InChIKey of (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol?
The InChIKey is ZZSQTCMZJNWNCI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO/c1-10(13(2)3)12(14)9-11-7-5-4-6-8-11/h4-10,14H,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol?
(3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol has a molecular weight of 191.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol is sourced from PubChem (CID 155453900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).