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

C13H16BrClN3- — CID 21236185

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
SMILESBrc1ccc(/C=N/NC2=NCCCCC2)cc1.[Cl-]
InChIInChI=1S/C13H16BrN3.ClH/c14-12-7-5-11(6-8-12)10-16-17-13-4-2-1-3-9-15-13;/h5-8,10H,1-4,9H2,(H,15,17);1H/p-1/b16-10+;
InChIKeyJHRWORGBRDVICF-QFHYWFJHSA-M
MW329.65 g/mol
LogP0.35
Rot. Bonds2

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

N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride (PubChem CID 21236185) has the molecular formula C13H16BrClN3- and a molecular weight of 329.65 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
PubChem CID21236185
Molecular FormulaC13H16BrClN3-
Molecular Weight329.65 g/mol
Exact Mass328.02
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
SMILESBrc1ccc(/C=N/NC2=NCCCCC2)cc1.[Cl-]
InChIInChI=1S/C13H16BrN3.ClH/c14-12-7-5-11(6-8-12)10-16-17-13-4-2-1-3-9-15-13;/h5-8,10H,1-4,9H2,(H,15,17);1H/p-1/b16-10+;
InChIKeyJHRWORGBRDVICF-QFHYWFJHSA-M
XLogP0.35
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.65
LogP ≤ 50.35
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2314093
4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
CID 135576936
[4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol
CID 677794
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 73242471
N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2311700
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21179402
4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135501984
4-bromo-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzohydrazide
CID 680764
4-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenol
CID 135891453
(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol
CID 54405742
N-[(4-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 922325
1-(4-bromophenyl)-3-(3,4-dihydro-2H-pyrrol-5-yl)urea
CID 21406183

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride (CID 21236185) is N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride is Brc1ccc(/C=N/NC2=NCCCCC2)cc1.[Cl-].
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The InChIKey is JHRWORGBRDVICF-QFHYWFJHSA-M. The full InChI is InChI=1S/C13H16BrN3.ClH/c14-12-7-5-11(6-8-12)10-16-17-13-4-2-1-3-9-15-13;/h5-8,10H,1-4,9H2,(H,15,17);1H/p-1/b16-10+;.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride has a molecular weight of 329.65 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride is sourced from PubChem (CID 21236185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).