N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline

C17H17ClN2O2 — CID 9211300

IUPACN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C\c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H17ClN2O2/c1-12-3-5-14(6-4-12)20-19-11-13-9-15(18)17-16(10-13)21-7-2-8-22-17/h3-6,9-11,20H,2,7-8H2,1H3/b19-11-
InChIKeyPXJKGLUHPQBAPZ-ODLFYWEKSA-N
MW316.79 g/mol
LogP4.26
Rot. Bonds3

About N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline (PubChem CID 9211300) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
PubChem CID9211300
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C\c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H17ClN2O2/c1-12-3-5-14(6-4-12)20-19-11-13-9-15(18)17-16(10-13)21-7-2-8-22-17/h3-6,9-11,20H,2,7-8H2,1H3/b19-11-
InChIKeyPXJKGLUHPQBAPZ-ODLFYWEKSA-N
XLogP4.26
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.26
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

N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-2-methylaniline
CID 9142531
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-fluoroaniline
CID 9143088
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
CID 9059267
N-[(3,4-dichlorophenyl)methylideneamino]-4-methylaniline;hydrochloride
CID 73242933
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
CID 73146438
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-4-methylaniline
CID 110505520
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9211174
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 9194557

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline?
The IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline (CID 9211300) is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline.
What is the SMILES notation for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline?
The canonical SMILES for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline is Cc1ccc(N/N=C\c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline?
The InChIKey is PXJKGLUHPQBAPZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-12-3-5-14(6-4-12)20-19-11-13-9-15(18)17-16(10-13)21-7-2-8-22-17/h3-6,9-11,20H,2,7-8H2,1H3/b19-11-.
What are the key properties of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline?
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline has a molecular weight of 316.79 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 9211300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).