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

C15H21N3O2 — CID 2311700

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1ccc(C=NNC2=NCCCCC2)cc1OC
InChIInChI=1S/C15H21N3O2/c1-19-13-8-7-12(10-14(13)20-2)11-17-18-15-6-4-3-5-9-16-15/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18)
InChIKeyJIZDZQLYLHONCG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.60
Rot. Bonds4

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

N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2311700) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2311700
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCOc1ccc(C=NNC2=NCCCCC2)cc1OC
InChIInChI=1S/C15H21N3O2/c1-19-13-8-7-12(10-14(13)20-2)11-17-18-15-6-4-3-5-9-16-15/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18)
InChIKeyJIZDZQLYLHONCG-UHFFFAOYSA-N
XLogP2.60
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2314093
N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21236185
N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508443
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135501984
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
3,5-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 6217597
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338271
N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 50870787
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2311700) is N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is COc1ccc(C=NNC2=NCCCCC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is JIZDZQLYLHONCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-19-13-8-7-12(10-14(13)20-2)11-17-18-15-6-4-3-5-9-16-15/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 275.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2311700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).