5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine

C14H18N2 — CID 167040168

IUPAC5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine
SMILESC=CC(=C)/C(C)=C/NC1=C(C)CC=CN=C1
InChIInChI=1S/C14H18N2/c1-5-11(2)13(4)9-16-14-10-15-8-6-7-12(14)3/h5-6,8-10,16H,1-2,7H2,3-4H3/b13-9+
InChIKeyIIWPVQFMTYJOPF-UKTHLTGXSA-N
MW214.31 g/mol
LogP3.48
Rot. Bonds4

About 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine

5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine (PubChem CID 167040168) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine.

Molecular Properties

Compound Name5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine
PubChem CID167040168
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine
SMILESC=CC(=C)/C(C)=C/NC1=C(C)CC=CN=C1
InChIInChI=1S/C14H18N2/c1-5-11(2)13(4)9-16-14-10-15-8-6-7-12(14)3/h5-6,8-10,16H,1-2,7H2,3-4H3/b13-9+
InChIKeyIIWPVQFMTYJOPF-UKTHLTGXSA-N
XLogP3.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine?
The IUPAC name of 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine (CID 167040168) is 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine.
What is the SMILES notation for 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine?
The canonical SMILES for 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine is C=CC(=C)/C(C)=C/NC1=C(C)CC=CN=C1.
What is the InChIKey of 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine?
The InChIKey is IIWPVQFMTYJOPF-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H18N2/c1-5-11(2)13(4)9-16-14-10-15-8-6-7-12(14)3/h5-6,8-10,16H,1-2,7H2,3-4H3/b13-9+.
What are the key properties of 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine?
5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine has a molecular weight of 214.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1E)-2-methyl-3-methylidenepenta-1,4-dienyl]-4H-azepin-6-amine is sourced from PubChem (CID 167040168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).