1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine

C13H21N — CID 139342390

IUPAC1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine
SMILESC=C(CCC)C(C)C(=C)C1=C(C)N1C
InChIInChI=1S/C13H21N/c1-7-8-9(2)10(3)11(4)13-12(5)14(13)6/h10H,2,4,7-8H2,1,3,5-6H3
InChIKeyVBBRRXJWMBCKQF-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.71
Rot. Bonds5

About 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine

1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine (PubChem CID 139342390) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine
PubChem CID139342390
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine
SMILESC=C(CCC)C(C)C(=C)C1=C(C)N1C
InChIInChI=1S/C13H21N/c1-7-8-9(2)10(3)11(4)13-12(5)14(13)6/h10H,2,4,7-8H2,1,3,5-6H3
InChIKeyVBBRRXJWMBCKQF-UHFFFAOYSA-N
XLogP3.71
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-ethylhexyl)-3-propan-2-ylidenecyclohexen-1-amine
CID 68377409
N,4-dimethyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]penta-1,3-dien-2-amine
CID 88928156
N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine
CID 91502239
N,N,4-trimethyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-amine
CID 123541755
(3-Butan-2-ylidene-6-methyloct-1-en-2-yl)-methyl-methylideneazanium
CID 123825814
(3E,4Z)-N-butyl-3-ethylidene-6-methylidene-N,8-dipropylundeca-1,4,10-trien-2-amine
CID 130412521
(3Z)-N,4-diethyl-N,2,7-trimethyl-5-methylidenenona-1,3-dien-3-amine
CID 135133401
2-Cyclohexyl-1,4-dimethyl-6-methylidenepyridine
CID 135191541
(3E,5Z)-5-methyl-N-prop-1-en-2-yl-N-(2-propylpentyl)nona-1,3,5,7,8-pentaen-4-amine
CID 137448076
N-methyl-N-(3-methylbut-1-en-2-yl)-2-(3-methylbutyl)-3,4-dimethylidenecyclobuten-1-amine
CID 137470673
(3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine
CID 139397131
2,5-Dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane
CID 142581446

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine?
The IUPAC name of 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine (CID 139342390) is 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine.
What is the SMILES notation for 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine?
The canonical SMILES for 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine is C=C(CCC)C(C)C(=C)C1=C(C)N1C.
What is the InChIKey of 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine?
The InChIKey is VBBRRXJWMBCKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-7-8-9(2)10(3)11(4)13-12(5)14(13)6/h10H,2,4,7-8H2,1,3,5-6H3.
What are the key properties of 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine?
1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine has a molecular weight of 191.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-methyl-4-methylidenehept-1-en-2-yl)azirine is sourced from PubChem (CID 139342390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).