3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline

C16H17ClN2 — CID 9069302

IUPAC3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
SMILESCc1ccc(N/N=C\[C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2/c1-12-8-9-15(10-16(12)17)19-18-11-13(2)14-6-4-3-5-7-14/h3-11,13,19H,1-2H3/b18-11-/t13-/m1/s1
InChIKeySWBLDGBIFJAOJJ-NCUBORBFSA-N
MW272.78 g/mol
LogP4.85
Rot. Bonds4

About 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline

3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline (PubChem CID 9069302) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
PubChem CID9069302
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
SMILESCc1ccc(N/N=C\[C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2/c1-12-8-9-15(10-16(12)17)19-18-11-13(2)14-6-4-3-5-7-14/h3-11,13,19H,1-2H3/b18-11-/t13-/m1/s1
InChIKeySWBLDGBIFJAOJJ-NCUBORBFSA-N
XLogP4.85
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.85
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

4-chloro-N-(2-phenylpropylideneamino)aniline
CID 84902614
3-chloro-4-methyl-N-(2-methyl-1-phenylpropyl)aniline
CID 43757448
3-chloro-4-methyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110842502
3-chloro-4-methyl-N-[(Z)-(3-methyl-1-phenylbutylidene)amino]aniline
CID 7612604
3-chloro-4-methyl-N-(propylideneamino)aniline
CID 110842508
3-chloro-4-methyl-N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]aniline
CID 6263624
2,4-difluoro-N-[(Z)-[(2R)-2-phenylpropylidene]amino]aniline
CID 9058434
N-(2-phenylpropylideneamino)-N'-[(E)-2-phenylpropylideneamino]oxamide
CID 21214243
2-[(3-chloro-4-methylphenyl)hydrazinylidene]-1,2-diphenylethanone
CID 3415921
3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline
CID 110506541
3-chloro-4-methyl-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
CID 110506574
1-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 3502154

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline (CID 9069302) is 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline is Cc1ccc(N/N=C\[C@@H](C)c2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
The InChIKey is SWBLDGBIFJAOJJ-NCUBORBFSA-N. The full InChI is InChI=1S/C16H17ClN2/c1-12-8-9-15(10-16(12)17)19-18-11-13(2)14-6-4-3-5-7-14/h3-11,13,19H,1-2H3/b18-11-/t13-/m1/s1.
What are the key properties of 3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline?
3-chloro-4-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline has a molecular weight of 272.78 g/mol, XLogP of 4.85, 4 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)-[(2S)-2-phenylpropylidene]amino]aniline is sourced from PubChem (CID 9069302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).