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

C13H15Cl3N3- — CID 21179402

IUPACN-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
SMILESClc1cccc(Cl)c1/C=N/NC1=NCCCCC1.[Cl-]
InChIInChI=1S/C13H15Cl2N3.ClH/c14-11-5-4-6-12(15)10(11)9-17-18-13-7-2-1-3-8-16-13;/h4-6,9H,1-3,7-8H2,(H,16,18);1H/p-1/b17-9+;
InChIKeyHEMVNXRWAJZVKJ-WWIHJBQESA-M
MW319.64 g/mol
LogP0.89
Rot. Bonds2

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

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride (PubChem CID 21179402) has the molecular formula C13H15Cl3N3- and a molecular weight of 319.64 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride.

Molecular Properties

Compound NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
PubChem CID21179402
Molecular FormulaC13H15Cl3N3-
Molecular Weight319.64 g/mol
Exact Mass318.03
IUPAC NameN-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
SMILESClc1cccc(Cl)c1/C=N/NC1=NCCCCC1.[Cl-]
InChIInChI=1S/C13H15Cl2N3.ClH/c14-11-5-4-6-12(15)10(11)9-17-18-13-7-2-1-3-8-16-13;/h4-6,9H,1-3,7-8H2,(H,16,18);1H/p-1/b17-9+;
InChIKeyHEMVNXRWAJZVKJ-WWIHJBQESA-M
XLogP0.89
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.64
LogP ≤ 50.89
H-Bond Donors ≤ 51
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

2,6-dichloro-N-[(E)-3,4,5,6-tetrahydro-2H-azepin-7-ylmethylideneamino]aniline;hydrobromide
CID 45052783
N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21236185
N-[(2,6-dichlorophenyl)methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrochloride
CID 146217277
N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2314093
3,5-dichloro-N-[(2,6-dichlorophenyl)methylideneamino]pyridin-4-amine
CID 2726346
4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135501984
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 73242471
4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
CID 135576936
1-[(3,4-dihydro-2H-pyrrol-5-ylhydrazinylidene)methyl]naphthalen-2-ol
CID 2322941
N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2311700
N-[(2,6-dichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2790075
N-[(E)-(2,6-dichlorophenyl)methylideneamino]acridin-9-amine
CID 14089332

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride (CID 21179402) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride.
What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride is Clc1cccc(Cl)c1/C=N/NC1=NCCCCC1.[Cl-].
What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The InChIKey is HEMVNXRWAJZVKJ-WWIHJBQESA-M. The full InChI is InChI=1S/C13H15Cl2N3.ClH/c14-11-5-4-6-12(15)10(11)9-17-18-13-7-2-1-3-8-16-13;/h4-6,9H,1-3,7-8H2,(H,16,18);1H/p-1/b17-9+;.
What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride has a molecular weight of 319.64 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride is sourced from PubChem (CID 21179402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).