ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol

C14H27NO — CID 156818173

IUPACethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
SMILESC=C/C(C)=C\C(=C)N(C)CCC(C)O.CC
InChIInChI=1S/C12H21NO.C2H6/c1-6-10(2)9-11(3)13(5)8-7-12(4)14;1-2/h6,9,12,14H,1,3,7-8H2,2,4-5H3;1-2H3/b10-9-;
InChIKeyLXLHTLWKABGSSO-KVVVOXFISA-N
MW225.38 g/mol
LogP3.36
Rot. Bonds6

About ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol

ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol (PubChem CID 156818173) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Nameethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
PubChem CID156818173
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Nameethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
SMILESC=C/C(C)=C\C(=C)N(C)CCC(C)O.CC
InChIInChI=1S/C12H21NO.C2H6/c1-6-10(2)9-11(3)13(5)8-7-12(4)14;1-2/h6,9,12,14H,1,3,7-8H2,2,4-5H3;1-2H3/b10-9-;
InChIKeyLXLHTLWKABGSSO-KVVVOXFISA-N
XLogP3.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol
CID 130242931
3-[3-Methylbuta-1,3-dien-2-yl(prop-2-enyl)amino]propan-1-ol
CID 139515391
5-(Diethylamino)-6-methylidenecyclohexa-2,4-dien-1-ol
CID 140336039
1-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]piperidin-4-ol
CID 142260643
(3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile
CID 144782774
ethane;3-[[(2E)-2-ethenylpenta-2,4-dienyl]-methylamino]propan-1-ol
CID 144791966
4-[methyl-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
CID 145356688
1-[3-methylbuta-1,3-dien-2-yl-[(Z)-prop-1-enyl]amino]pentan-3-ol
CID 145640491
(3Z)-N-(3-methoxybutyl)-N,5-dimethylhexa-1,3,5-trien-2-amine
CID 153334037
(2R)-4-(4-methyl-2H-pyridin-1-yl)butan-2-ol
CID 153556772
ethane;(2R)-4-(5-ethyl-2,3-dihydroazepin-1-yl)butan-2-ol
CID 153556776
(2R)-4-(5,7-dimethyl-2,3-dihydroazepin-1-yl)butan-2-ol
CID 153556801

Frequently Asked Questions

What is the IUPAC name of ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
The IUPAC name of ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol (CID 156818173) is ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol.
What is the SMILES notation for ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
The canonical SMILES for ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol is C=C/C(C)=C\C(=C)N(C)CCC(C)O.CC.
What is the InChIKey of ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
The InChIKey is LXLHTLWKABGSSO-KVVVOXFISA-N. The full InChI is InChI=1S/C12H21NO.C2H6/c1-6-10(2)9-11(3)13(5)8-7-12(4)14;1-2/h6,9,12,14H,1,3,7-8H2,2,4-5H3;1-2H3/b10-9-;.
What are the key properties of ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?
ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol has a molecular weight of 225.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol is sourced from PubChem (CID 156818173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).