3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine

C12H21NO — CID 144986117

IUPAC3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
SMILESCNCCC(C)C1=C(OC)C=CCC1
InChIInChI=1S/C12H21NO/c1-10(8-9-13-2)11-6-4-5-7-12(11)14-3/h5,7,10,13H,4,6,8-9H2,1-3H3
InChIKeyLFZHJFYVUIBYNU-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.48
Rot. Bonds5

About 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine

3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine (PubChem CID 144986117) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
PubChem CID144986117
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
SMILESCNCCC(C)C1=C(OC)C=CCC1
InChIInChI=1S/C12H21NO/c1-10(8-9-13-2)11-6-4-5-7-12(11)14-3/h5,7,10,13H,4,6,8-9H2,1-3H3
InChIKeyLFZHJFYVUIBYNU-UHFFFAOYSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-Fluoro-2-methoxycyclohexa-1,3-dien-1-yl)piperidine
CID 144378250
N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
CID 156864377
3-(3,4-difluoro-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144378262
2-(5-methoxy-3a,7a-dihydro-1H-indol-3-yl)ethanamine
CID 59686728
2-Methoxy-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
CID 70374204
2-Methoxy-10-methyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4-triene
CID 70374316
2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine
CID 71015130
4-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]piperidine
CID 88308841
[6-(3-Aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone
CID 88785282
1-(3-methoxycyclohexa-2,4-dien-1-yl)-N-methylmethanamine
CID 88997268
6-Ethyl-7-methoxy-1,2,3,4,4a,8a-hexahydroisoquinoline
CID 89109781
2-[3-Methoxy-5-methyl-4-(2-methylprop-1-enyl)cyclohexa-1,3-dien-1-yl]ethanamine
CID 91537329

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?
The IUPAC name of 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine (CID 144986117) is 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?
The canonical SMILES for 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine is CNCCC(C)C1=C(OC)C=CCC1.
What is the InChIKey of 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?
The InChIKey is LFZHJFYVUIBYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(8-9-13-2)11-6-4-5-7-12(11)14-3/h5,7,10,13H,4,6,8-9H2,1-3H3.
What are the key properties of 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?
3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 144986117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).