ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine

C12H23NO — CID 145401691

IUPACethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(C)/C=C\C(=C)OCCNC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-9(2)5-6-10(3)12-8-7-11-4;1-2/h5-6,11H,1,3,7-8H2,2,4H3;1-2H3/b6-5-;
InChIKeyXMDXCTDZBBVPCP-YSMBQZINSA-N
MW197.32 g/mol
LogP2.89
Rot. Bonds6

About ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine

ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine (PubChem CID 145401691) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine.

Molecular Properties

Compound Nameethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine
PubChem CID145401691
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(C)/C=C\C(=C)OCCNC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-9(2)5-6-10(3)12-8-7-11-4;1-2/h5-6,11H,1,3,7-8H2,2,4H3;1-2H3/b6-5-;
InChIKeyXMDXCTDZBBVPCP-YSMBQZINSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 142279471
3-t-Butoxy-dihydroazepine
CID 129743624
2-[(1E,3E,5E,7E)-1-fluoro-9-methylideneundeca-1,3,5,7-tetraen-4-yl]oxy-N-methylpropan-1-amine
CID 156867916
3,4,5,7-tetrahydro-2H-1,4-benzoxazepin-7-ide;yttrium
CID 59586494
4-[2-(Methylamino)ethoxy]cyclohexa-2,4-dien-1-amine
CID 68200157
5-[(Z)-3-methylbut-1-enyl]-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 70330097
3-[(2Z,4E)-3-methylhepta-2,4-dien-4-yl]oxyazetidine
CID 88614288
(3Z,5E)-5-methoxy-N,4-dimethylocta-3,5,7-trien-1-amine
CID 89363688
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
1-(2,4-Dimethylhexa-2,4-dien-3-yloxy)propan-2-amine
CID 91614440
10-Methyl-2-oxa-5-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
CID 123414166
N-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)oxyethanamine
CID 123439096

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
The IUPAC name of ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine (CID 145401691) is ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine.
What is the SMILES notation for ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
The canonical SMILES for ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine is C=C(C)/C=C\C(=C)OCCNC.CC.
What is the InChIKey of ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
The InChIKey is XMDXCTDZBBVPCP-YSMBQZINSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-9(2)5-6-10(3)12-8-7-11-4;1-2/h5-6,11H,1,3,7-8H2,2,4H3;1-2H3/b6-5-;.
What are the key properties of ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine has a molecular weight of 197.32 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine is sourced from PubChem (CID 145401691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).