N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

C14H20N3O+ — CID 135796941

IUPACN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCOc1ccccc1/C=N/NC1=[NH+]CCCCC1
InChIInChI=1S/C14H19N3O/c1-18-13-8-5-4-7-12(13)11-16-17-14-9-3-2-6-10-15-14/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,15,17)/p+1/b16-11+
InChIKeyCDYUBGFAYXLJDK-LFIBNONCSA-O
MW246.33 g/mol
LogP0.67
Rot. Bonds3

About N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (PubChem CID 135796941) has the molecular formula C14H20N3O+ and a molecular weight of 246.33 g/mol. Its IUPAC name is N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.

Molecular Properties

Compound NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
PubChem CID135796941
Molecular FormulaC14H20N3O+
Molecular Weight246.33 g/mol
Exact Mass246.16
IUPAC NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCOc1ccccc1/C=N/NC1=[NH+]CCCCC1
InChIInChI=1S/C14H19N3O/c1-18-13-8-5-4-7-12(13)11-16-17-14-9-3-2-6-10-15-14/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,15,17)/p+1/b16-11+
InChIKeyCDYUBGFAYXLJDK-LFIBNONCSA-O
XLogP0.67
TPSA47.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(Z)-(2-methoxyphenyl)methylideneamino]aniline
CID 7979466
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 96886431
2-methoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 5334215
1-(2-methoxyphenyl)-N-[(1R,2R)-2-[(2-methoxyphenyl)methylideneamino]cyclohexyl]methanimine
CID 11268143
4-(2-methoxyphenyl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536567
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
methyl 2-[(2-methoxyphenyl)methylideneamino]acetate
CID 4863442
3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline
CID 110505389
N-[(Z)-(2-methoxyphenyl)methylideneamino]-5-methyl-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110537143
N-[(2-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 2790836
2-(4-hydroxyphenyl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 110515533

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (CID 135796941) is N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.
What is the SMILES notation for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The canonical SMILES for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is COc1ccccc1/C=N/NC1=[NH+]CCCCC1.
What is the InChIKey of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The InChIKey is CDYUBGFAYXLJDK-LFIBNONCSA-O. The full InChI is InChI=1S/C14H19N3O/c1-18-13-8-5-4-7-12(13)11-16-17-14-9-3-2-6-10-15-14/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,15,17)/p+1/b16-11+.
What are the key properties of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine has a molecular weight of 246.33 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is sourced from PubChem (CID 135796941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).