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

C14H20ClN3O — CID 20994496

IUPACN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCOc1ccccc1/C=N/NC1=NCCCCC1.Cl
InChIInChI=1S/C14H19N3O.ClH/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);1H/b16-11+;
InChIKeyNMDXMMXMUSCTJB-YFMOEUEHSA-N
MW281.79 g/mol
LogP3.01
Rot. Bonds3

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

N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 20994496) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID20994496
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCOc1ccccc1/C=N/NC1=NCCCCC1.Cl
InChIInChI=1S/C14H19N3O.ClH/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);1H/b16-11+;
InChIKeyNMDXMMXMUSCTJB-YFMOEUEHSA-N
XLogP3.01
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.01
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
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-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
7-[(2E)-2-(2-methoxybenzylidene)hydrazinyl]-3,4,5,6-tetrahydro-2H-azepine
CID 7007582
N-[(E)-[(2-Methoxyphenyl)methylidene]amino]guanidine
CID 9561624
n'-(2-Methoxybenzylidene)acetohydrazide
CID 9554596

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 20994496) is N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is COc1ccccc1/C=N/NC1=NCCCCC1.Cl.
What is the InChIKey of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is NMDXMMXMUSCTJB-YFMOEUEHSA-N. The full InChI is InChI=1S/C14H19N3O.ClH/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);1H/b16-11+;.
What are the key properties of N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-[(E)-(2-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 281.79 g/mol, XLogP of 3.01, 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;hydrochloride is sourced from PubChem (CID 20994496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).