4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline

C16H16Cl2N2 — CID 154269566

IUPAC4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
SMILESCNc1ccc(Cl)cc1/C(=N/CCCl)c1ccccc1
InChIInChI=1S/C16H16Cl2N2/c1-19-15-8-7-13(18)11-14(15)16(20-10-9-17)12-5-3-2-4-6-12/h2-8,11,19H,9-10H2,1H3/b20-16+
InChIKeyCPYAXFMPYUJUPL-CAPFRKAQSA-N
MW307.22 g/mol
LogP4.46
Rot. Bonds5

About 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline

4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline (PubChem CID 154269566) has the molecular formula C16H16Cl2N2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline.

Molecular Properties

Compound Name4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
PubChem CID154269566
Molecular FormulaC16H16Cl2N2
Molecular Weight307.22 g/mol
Exact Mass306.07
IUPAC Name4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline
SMILESCNc1ccc(Cl)cc1/C(=N/CCCl)c1ccccc1
InChIInChI=1S/C16H16Cl2N2/c1-19-15-8-7-13(18)11-14(15)16(20-10-9-17)12-5-3-2-4-6-12/h2-8,11,19H,9-10H2,1H3/b20-16+
InChIKeyCPYAXFMPYUJUPL-CAPFRKAQSA-N
XLogP4.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]acetamide
CID 6163012
N-[[5-bromo-2-(methylamino)phenyl]-phenylmethylidene]hydroxylamine
CID 625564
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]formamide
CID 6522385
4-chloro-N-methyl-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
CID 58987656
4-chloro-2-[C-(2-chlorophenyl)-N-diethoxyboranylcarbonimidoyl]-N-methylaniline
CID 54457211
2-[N-(2-aminopropyl)-C-phenylcarbonimidoyl]-4-chloroaniline
CID 21407690
2-[(E)-N-anilino-C-ethylcarbonimidoyl]-4-chloro-N-methylaniline
CID 58987816
5-chloro-N-methyl-2-(methylamino)-N-phenylbenzamide
CID 55042648
(NE,R)-N-[[5-chloro-2-(methylamino)phenyl]-naphthalen-2-ylmethylidene]-2-methylpropane-2-sulfinamide
CID 139091457
4-chloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]propylideneamino]benzamide
CID 91609196
dimethyl (Z)-2-[4-chloro-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]anilino]but-2-enedioate
CID 98261372
2-chloro-N-[4-chloro-2-[(Z)-C-phenyl-N-piperidin-1-ylcarbonimidoyl]phenyl]acetamide
CID 134876630

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline?
The IUPAC name of 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline (CID 154269566) is 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline.
What is the SMILES notation for 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline?
The canonical SMILES for 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline is CNc1ccc(Cl)cc1/C(=N/CCCl)c1ccccc1.
What is the InChIKey of 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline?
The InChIKey is CPYAXFMPYUJUPL-CAPFRKAQSA-N. The full InChI is InChI=1S/C16H16Cl2N2/c1-19-15-8-7-13(18)11-14(15)16(20-10-9-17)12-5-3-2-4-6-12/h2-8,11,19H,9-10H2,1H3/b20-16+.
What are the key properties of 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline?
4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline has a molecular weight of 307.22 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[N-(2-chloroethyl)-C-phenylcarbonimidoyl]-N-methylaniline is sourced from PubChem (CID 154269566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).