1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine

C12H17NO — CID 91218426

IUPAC1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine
SMILESC/N=C(\C)C1=C(C)C=CC(OC)=CC1
InChIInChI=1S/C12H17NO/c1-9-5-6-11(14-4)7-8-12(9)10(2)13-3/h5-7H,8H2,1-4H3/b13-10+
InChIKeyMFWSNEBWQJRHIS-JLHYYAGUSA-N
MW191.27 g/mol
LogP2.88
Rot. Bonds2

About 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine

1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine (PubChem CID 91218426) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine.

Molecular Properties

Compound Name1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine
PubChem CID91218426
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine
SMILESC/N=C(\C)C1=C(C)C=CC(OC)=CC1
InChIInChI=1S/C12H17NO/c1-9-5-6-11(14-4)7-8-12(9)10(2)13-3/h5-7H,8H2,1-4H3/b13-10+
InChIKeyMFWSNEBWQJRHIS-JLHYYAGUSA-N
XLogP2.88
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine
CID 169112947
2-Ethyl-6-methoxy-3h-azepine
CID 129879825
5-methoxy-2H-indole
CID 67835448
(3E)-3-ethylidene-2-[(2E)-4-methoxy-2-methylpenta-2,4-dienyl]-4-methylidenepyridine
CID 90443549
6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine
CID 91201251
6-Ethenyl-5-(1-methoxyethenyl)-2-propyl-2,3-dihydropyridine
CID 123211799
4-Methoxycyclohepta-2,4-dien-1-imine
CID 123319191
(4E)-4,6-dimethoxy-N-methylhepta-4,6-dien-2-imine
CID 123362331
(3Z)-5-methoxy-N-methylhexa-3,5-dien-2-imine
CID 123834616
(4E)-6-ethoxy-N-ethyl-5-methyl-3-methylidenehepta-4,6-dien-2-imine
CID 134385499
(3Z,5Z)-N-methyl-5-propoxynona-3,5-dien-2-imine
CID 134555754
1-(4-Methoxy-5-methylcyclohepta-1,3,5-trien-1-yl)ethanimine
CID 142030264

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine?
The IUPAC name of 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine (CID 91218426) is 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine.
What is the SMILES notation for 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine?
The canonical SMILES for 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine is C/N=C(\C)C1=C(C)C=CC(OC)=CC1.
What is the InChIKey of 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine?
The InChIKey is MFWSNEBWQJRHIS-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-5-6-11(14-4)7-8-12(9)10(2)13-3/h5-7H,8H2,1-4H3/b13-10+.
What are the key properties of 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine?
1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine has a molecular weight of 191.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine is sourced from PubChem (CID 91218426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).