(Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol

C13H22N2O — CID 70914779

IUPAC(Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol
SMILESCCNC(O)C/C=C\C1=CC=CCC1NC
InChIInChI=1S/C13H22N2O/c1-3-15-13(16)10-6-8-11-7-4-5-9-12(11)14-2/h4-8,12-16H,3,9-10H2,1-2H3/b8-6-
InChIKeyYUVYMWVZECKZHH-VURMDHGXSA-N
MW222.33 g/mol
LogP1.33
Rot. Bonds6

About (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol

(Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol (PubChem CID 70914779) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol
PubChem CID70914779
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol
SMILESCCNC(O)C/C=C\C1=CC=CCC1NC
InChIInChI=1S/C13H22N2O/c1-3-15-13(16)10-6-8-11-7-4-5-9-12(11)14-2/h4-8,12-16H,3,9-10H2,1-2H3/b8-6-
InChIKeyYUVYMWVZECKZHH-VURMDHGXSA-N
XLogP1.33
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol with MolForge

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Related Compounds

1-[(4-Amino-4-ethylcyclohexa-2,5-dien-1-yl)amino]ethanol
CID 20185049
1-[(4-Amino-4-ethyl-3-methylcyclohexa-2,5-dien-1-yl)amino]ethanol
CID 20249850
Amino-[4-(ethylamino)cyclohexa-1,5-dien-1-yl]methanol
CID 70668155
(3-Aminocyclohexa-1,5-dien-1-yl)-[di(propan-2-yl)amino]methanol
CID 70892384
(4-Amino-3,5-dimethylcyclohexa-1,5-dien-1-yl)-(propan-2-ylamino)methanol
CID 70892480
(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide
CID 70892537
5-amino-1-[[(1R)-4-butan-2-ylcyclohexa-2,4-dien-1-yl]amino]pentan-1-ol
CID 70892611
5-Amino-1-[(4-propylcyclohexa-2,4-dien-1-yl)amino]pentan-1-ol
CID 70974372
(4-Amino-4-methylcyclohexa-1,5-dien-1-yl)-(cyclohexylamino)methanol
CID 70974445
2-[(3-Methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 88992217
1-[[4-(Aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
CID 88993572
(Z)-6-amino-1-(cyclohexylamino)-2-methylidenehex-3-en-1-ol
CID 89073623

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol?
The IUPAC name of (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol (CID 70914779) is (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol.
What is the SMILES notation for (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol?
The canonical SMILES for (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol is CCNC(O)C/C=C\C1=CC=CCC1NC.
What is the InChIKey of (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol?
The InChIKey is YUVYMWVZECKZHH-VURMDHGXSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-15-13(16)10-6-8-11-7-4-5-9-12(11)14-2/h4-8,12-16H,3,9-10H2,1-2H3/b8-6-.
What are the key properties of (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol?
(Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol has a molecular weight of 222.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol is sourced from PubChem (CID 70914779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).