4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine

C13H23N — CID 139544301

IUPAC4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CCC(CCC(C)(C)C)C=C1
InChIInChI=1S/C13H23N/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11/h5,7-8,11,14H,6,9-10H2,1-4H3
InChIKeyMOQJPMMUHQOCMZ-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.49
Rot. Bonds3

About 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine

4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine (PubChem CID 139544301) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine
PubChem CID139544301
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CCC(CCC(C)(C)C)C=C1
InChIInChI=1S/C13H23N/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11/h5,7-8,11,14H,6,9-10H2,1-4H3
InChIKeyMOQJPMMUHQOCMZ-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine
CID 143631187
6-[6-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N,4a-dimethyl-7-methylidene-4,8-dihydronaphthalen-2-amine
CID 166685924
(3E,5E)-6-(2-fluoropropan-2-yl)-N,7-dimethylnona-1,3,5-trien-4-amine
CID 168926080
N,3,3,4,4-pentamethylcyclohexa-1,5-dien-1-amine
CID 59745757
N-[(E)-3-cyclohex-3-en-1-ylprop-2-enyl]-3,3-dimethylbut-1-en-2-amine
CID 68302432
(2E,4Z)-4-cyclohex-2-en-1-yl-N-[(2Z,4Z)-hepta-2,4,6-trienyl]hepta-2,4-dien-2-amine
CID 88377038
(5R)-N-methyl-5-propylcyclohexa-1,3-dien-1-amine
CID 88993019
(1Z,3E)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-3-amine
CID 89044891
(2Z,4Z)-N,7-dimethyl-3-(2-methylpentan-2-yl)deca-2,4-dien-2-amine
CID 89289069
(1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine
CID 89322651
2-[(1S)-cyclohex-3-en-1-yl]-N-methylcyclohexa-1,5-dien-1-amine
CID 89394697
4-(4-hepta-3,6-dien-1-yn-3-yl-1-methylcyclohex-3-en-1-yl)-N-methylcyclohepta-1,3,5,6-tetraen-1-amine
CID 123415172

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine (CID 139544301) is 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine is CNC1=CCC(CCC(C)(C)C)C=C1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is MOQJPMMUHQOCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11/h5,7-8,11,14H,6,9-10H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine?
4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 193.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-N-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139544301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).