N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine

C14H19N3 — CID 143271836

IUPACN-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine
SMILESC=C(/C=C\N=C\C)N(C)C1=CCC=NC=C1C
InChIInChI=1S/C14H19N3/c1-5-15-10-8-13(3)17(4)14-7-6-9-16-11-12(14)2/h5,7-11H,3,6H2,1-2,4H3/b10-8-,15-5+
InChIKeyZPCSFPGSDPMZGJ-FFKRESCVSA-N
MW229.33 g/mol
LogP3.30
Rot. Bonds4

About N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine

N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine (PubChem CID 143271836) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine.

Molecular Properties

Compound NameN-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine
PubChem CID143271836
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC NameN-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine
SMILESC=C(/C=C\N=C\C)N(C)C1=CCC=NC=C1C
InChIInChI=1S/C14H19N3/c1-5-15-10-8-13(3)17(4)14-7-6-9-16-11-12(14)2/h5,7-11H,3,6H2,1-2,4H3/b10-8-,15-5+
InChIKeyZPCSFPGSDPMZGJ-FFKRESCVSA-N
XLogP3.30
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3Z,5Z)-4-fluoro-3-methylocta-1,3,5-trien-2-yl]-methyl-prop-2-enylideneazanium
CID 153552729
8-Dimethylamino-5-methyl-3,5,7-nonatrienylidenedimethylammonium iodide
CID 129808885
[(2E,4Z,6E,8E)-9-(dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 59109574
1-[(1-but-1-en-2-yl-3,6-dihydro-2H-pyridin-4-yl)methyl]-4H-pyridin-1-ium-4-ide;yttrium
CID 59188823
1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
CID 59874184
[9-(Dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 72519405
N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine
CID 90973145
N-methyl-2-(2-methyl-1-propan-2-yl-2H-pyrrol-3-ylidene)ethanimine
CID 91253432
[(4Z,7Z)-9-(diethylamino)-5-[(E)-hex-2-en-2-yl]deca-4,7,9-trienylidene]-diethylazanium
CID 118120033
(3Z,5E)-N-[(3Z,5E)-5-ethenylocta-3,5-dien-4-yl]-N'-prop-2-enylidenehexa-3,5-diene-1,6-diimine
CID 118616228
N-methyl-N-[(3-methylidene-2-pyridinylidene)methyl]ethanamine
CID 123177991
N-(1-ethenyl-5,6-dimethyl-2H-pyridin-4-yl)ethanimine
CID 123272238

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine?
The IUPAC name of N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine (CID 143271836) is N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine.
What is the SMILES notation for N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine?
The canonical SMILES for N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine is C=C(/C=C\N=C\C)N(C)C1=CCC=NC=C1C.
What is the InChIKey of N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine?
The InChIKey is ZPCSFPGSDPMZGJ-FFKRESCVSA-N. The full InChI is InChI=1S/C14H19N3/c1-5-15-10-8-13(3)17(4)14-7-6-9-16-11-12(14)2/h5,7-11H,3,6H2,1-2,4H3/b10-8-,15-5+.
What are the key properties of N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine?
N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine has a molecular weight of 229.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-N,6-dimethyl-3H-azepin-5-amine is sourced from PubChem (CID 143271836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).