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

C14H19N3O — CID 7007582

IUPACN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1ccccc1/C=N/NC1=NCCCCC1
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)/b16-11+
InChIKeyCDYUBGFAYXLJDK-LFIBNONCSA-N
MW245.33 g/mol
LogP2.59
Rot. Bonds3

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

N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 7007582) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID7007582
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1ccccc1/C=N/NC1=NCCCCC1
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)/b16-11+
InChIKeyCDYUBGFAYXLJDK-LFIBNONCSA-N
XLogP2.59
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-((2-Methoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (10)
CID 122172769
7-[(2E)-2-(4-ethoxybenzylidene)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine
CID 9565589
2-(2-Methoxybenzylidene)Hydrazinecarbothioamide
CID 5761424
2-Methoxybenzaldehyde thiosemicarbazone
CID 5356965
5-(2-methoxyphenyl)-1,2,4-triazine-3(2H)-thione
CID 2949213
N-[(E)-(4-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 9565687
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 16237959
2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
CID 135512401
N-Azepan-2-ylidene-N'-(2-methoxy-benzylidene)-hydrazine, hydrochloride
CID 20994496
N-(azepan-1-yl)-1-(2-methoxyphenyl)methanimine
CID 255908
2-[(E)-(2-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 49796493
1,2-bis[(E)-(2-methoxyphenyl)methylideneamino]guanidine
CID 86279916

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 7007582) is N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is COc1ccccc1/C=N/NC1=NCCCCC1.
What is the InChIKey of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is CDYUBGFAYXLJDK-LFIBNONCSA-N. 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)/b16-11+.
What are the key properties of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 245.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 7007582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).