3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline

C18H21ClN2 — CID 7612604

IUPAC3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline
SMILESCc1ccc(N/N=C(/CC(C)C)c2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2/c1-13(2)11-18(15-7-5-4-6-8-15)21-20-16-10-9-14(3)17(19)12-16/h4-10,12-13,20H,11H2,1-3H3/b21-18-
InChIKeyYEBIFYQMEJNXQS-UZYVYHOESA-N
MW300.83 g/mol
LogP5.51
Rot. Bonds5

About 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline

3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline (PubChem CID 7612604) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline
PubChem CID7612604
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline
SMILESCc1ccc(N/N=C(/CC(C)C)c2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClN2/c1-13(2)11-18(15-7-5-4-6-8-15)21-20-16-10-9-14(3)17(19)12-16/h4-10,12-13,20H,11H2,1-3H3/b21-18-
InChIKeyYEBIFYQMEJNXQS-UZYVYHOESA-N
XLogP5.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-chloro-4-methylphenyl)hydrazinylidene]-1,2-diphenylethanone
CID 3415921
3-chloro-N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-methylaniline
CID 7612601
3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 9069302
N-(4-methylphenyl)-N'-[(Z)-(3-methyl-1-phenylbutylidene)amino]oxamide
CID 9179587
3-chloro-4-methyl-N-(2-methyl-1-phenylpropyl)aniline
CID 43757448
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933
3-chloro-4-methyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110842502
N-benzyl-3-chloro-4-methylaniline
CID 18778604
3-chloro-4-methyl-N-(propylideneamino)aniline
CID 110842508
N-[(E)-1,2-diphenylethylideneamino]-4-methylaniline
CID 135051683
N-[3-[[2-(3-chloro-4-methylanilino)acetyl]amino]phenyl]benzamide
CID 54816136
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline (CID 7612604) is 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline is Cc1ccc(N/N=C(/CC(C)C)c2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline?
The InChIKey is YEBIFYQMEJNXQS-UZYVYHOESA-N. The full InChI is InChI=1S/C18H21ClN2/c1-13(2)11-18(15-7-5-4-6-8-15)21-20-16-10-9-14(3)17(19)12-16/h4-10,12-13,20H,11H2,1-3H3/b21-18-.
What are the key properties of 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline?
3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline has a molecular weight of 300.83 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline is sourced from PubChem (CID 7612604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).