N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine

C13H21N — CID 123334804

IUPACN-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine
SMILESC=C(C)C=CC(/N=C/C(C)C)=C(C)C
InChIInChI=1S/C13H21N/c1-10(2)7-8-13(12(5)6)14-9-11(3)4/h7-9,11H,1H2,2-6H3/b8-7?,14-9+
InChIKeyBSGGOXVCHAMWPX-KTDKGUAOSA-N
MW191.32 g/mol
LogP4.14
Rot. Bonds4

About N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine

N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine (PubChem CID 123334804) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine.

Molecular Properties

Compound NameN-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine
PubChem CID123334804
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC NameN-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine
SMILESC=C(C)C=CC(/N=C/C(C)C)=C(C)C
InChIInChI=1S/C13H21N/c1-10(2)7-8-13(12(5)6)14-9-11(3)4/h7-9,11H,1H2,2-6H3/b8-7?,14-9+
InChIKeyBSGGOXVCHAMWPX-KTDKGUAOSA-N
XLogP4.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2E,4Z)-N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-imine
CID 144102746
N-[(4Z)-6-fluoro-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylprop-2-en-1-imine
CID 145540462
(E)-N-[(2E)-3-fluoro-4-methylpenta-2,4-dien-2-yl]but-2-en-1-imine
CID 163739316
(E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine
CID 163875287
N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine
CID 163986819
(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine
CID 166976469
N-[(2E,4Z,5E)-4-ethylidene-3-fluorohepta-2,5-dien-2-yl]ethanimine
CID 166976510
N-[(3E,5Z)-3-fluoro-7-methylidenenona-1,3,5,8-tetraen-2-yl]ethanimine
CID 169960632
4,7-di(propan-2-yl)-3H-azepine
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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine?
The IUPAC name of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine (CID 123334804) is N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine.
What is the SMILES notation for N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine?
The canonical SMILES for N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine is C=C(C)C=CC(/N=C/C(C)C)=C(C)C.
What is the InChIKey of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine?
The InChIKey is BSGGOXVCHAMWPX-KTDKGUAOSA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)7-8-13(12(5)6)14-9-11(3)4/h7-9,11H,1H2,2-6H3/b8-7?,14-9+.
What are the key properties of N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine?
N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine has a molecular weight of 191.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylhepta-2,4,6-trien-3-yl)-2-methylpropan-1-imine is sourced from PubChem (CID 123334804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).