1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine

C14H18N2 — CID 91242369

IUPAC1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine
SMILESCC=C/N=C(\C=C(C)C)C1=NC=CCC=C1
InChIInChI=1S/C14H18N2/c1-4-9-15-14(11-12(2)3)13-8-6-5-7-10-16-13/h4,6-11H,5H2,1-3H3/b9-4?,15-14+
InChIKeyMBCBUYZBYVTFTJ-YBPNALCOSA-N
MW214.31 g/mol
LogP3.84
Rot. Bonds3

About 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine

1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine (PubChem CID 91242369) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine.

Molecular Properties

Compound Name1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine
PubChem CID91242369
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine
SMILESCC=C/N=C(\C=C(C)C)C1=NC=CCC=C1
InChIInChI=1S/C14H18N2/c1-4-9-15-14(11-12(2)3)13-8-6-5-7-10-16-13/h4,6-11H,5H2,1-3H3/b9-4?,15-14+
InChIKeyMBCBUYZBYVTFTJ-YBPNALCOSA-N
XLogP3.84
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine with MolForge

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Related Compounds

6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(E)-N-ethenyl-6-fluoro-2,5-dimethylhex-4-en-3-imine
CID 155204692
2,5-dimethyl-3H-azepine
CID 11819081
(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
CID 143483868
1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 144796412
(Z)-N-[(E)-but-1-enyl]-3-[(E)-1-fluoroprop-1-enyl]-4-methylhept-3-en-2-imine
CID 145143636
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
2-[(Z)-but-1-enyl]-3H-pyrrole
CID 59879717
2,4,5-trimethyl-3H-azepine
CID 60088107
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
(3Z)-3-ethylidene-N-methylpyridin-4-imine
CID 68179744
(4Z)-4-ethylidene-N-methylpyridin-3-imine
CID 68179746

Frequently Asked Questions

What is the IUPAC name of 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine?
The IUPAC name of 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine (CID 91242369) is 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine.
What is the SMILES notation for 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine?
The canonical SMILES for 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine is CC=C/N=C(\C=C(C)C)C1=NC=CCC=C1.
What is the InChIKey of 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine?
The InChIKey is MBCBUYZBYVTFTJ-YBPNALCOSA-N. The full InChI is InChI=1S/C14H18N2/c1-4-9-15-14(11-12(2)3)13-8-6-5-7-10-16-13/h4,6-11H,5H2,1-3H3/b9-4?,15-14+.
What are the key properties of 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine?
1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine has a molecular weight of 214.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine is sourced from PubChem (CID 91242369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).