N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine

C14H21N — CID 163674468

IUPACN-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine
SMILESC=C[C@@](C)(/C=C\N=C(C)C)C(=C)C(=C)C
InChIInChI=1S/C14H21N/c1-8-14(7,13(6)11(2)3)9-10-15-12(4)5/h8-10H,1-2,6H2,3-5,7H3/b10-9-/t14-/m0/s1
InChIKeyJFLGHXMPGSSBOH-CMUBDUJZSA-N
MW203.33 g/mol
LogP4.31
Rot. Bonds5

About N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine

N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine (PubChem CID 163674468) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine
PubChem CID163674468
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC NameN-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine
SMILESC=C[C@@](C)(/C=C\N=C(C)C)C(=C)C(=C)C
InChIInChI=1S/C14H21N/c1-8-14(7,13(6)11(2)3)9-10-15-12(4)5/h8-10H,1-2,6H2,3-5,7H3/b10-9-/t14-/m0/s1
InChIKeyJFLGHXMPGSSBOH-CMUBDUJZSA-N
XLogP4.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine?
The IUPAC name of N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine (CID 163674468) is N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine?
The canonical SMILES for N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine is C=C[C@@](C)(/C=C\N=C(C)C)C(=C)C(=C)C.
What is the InChIKey of N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine?
The InChIKey is JFLGHXMPGSSBOH-CMUBDUJZSA-N. The full InChI is InChI=1S/C14H21N/c1-8-14(7,13(6)11(2)3)9-10-15-12(4)5/h8-10H,1-2,6H2,3-5,7H3/b10-9-/t14-/m0/s1.
What are the key properties of N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine?
N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine has a molecular weight of 203.33 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3S)-3-ethenyl-3,5-dimethyl-4-methylidenehexa-1,5-dienyl]propan-2-imine is sourced from PubChem (CID 163674468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).