4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline

C18H21ClN2 — CID 142164142

IUPAC4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline
SMILESC=C/C(=C\c1[nH]c(C)c(C)c1C)c1cc(Cl)ccc1NC
InChIInChI=1S/C18H21ClN2/c1-6-14(9-18-12(3)11(2)13(4)21-18)16-10-15(19)7-8-17(16)20-5/h6-10,20-21H,1H2,2-5H3/b14-9+
InChIKeyUHYBDKBNZRYXIK-NTEUORMPSA-N
MW300.83 g/mol
LogP5.36
Rot. Bonds4

About 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline

4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline (PubChem CID 142164142) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline.

Molecular Properties

Compound Name4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline
PubChem CID142164142
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline
SMILESC=C/C(=C\c1[nH]c(C)c(C)c1C)c1cc(Cl)ccc1NC
InChIInChI=1S/C18H21ClN2/c1-6-14(9-18-12(3)11(2)13(4)21-18)16-10-15(19)7-8-17(16)20-5/h6-10,20-21H,1H2,2-5H3/b14-9+
InChIKeyUHYBDKBNZRYXIK-NTEUORMPSA-N
XLogP5.36
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 62165706
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N-(3-bromo-5-methylphenyl)-5-chloro-2-(methylamino)benzamide
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5-chloro-N-(2,5-difluorophenyl)-2-(methylamino)benzamide
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4-chloro-1-N,2-N-dimethylbenzene-1,2-diamine
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5-chloro-N-cyclopropyl-2-(methylamino)benzamide
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4-chloro-N-methyl-2-[(Z)-C-methyl-N-piperidin-1-ylcarbonimidoyl]aniline
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azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
2,4-dichloro-N-methylaniline
CID 2800935
5-chloro-N-methyl-2-(methylamino)-N-phenylbenzamide
CID 55042648
5-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-(methylamino)benzamide
CID 114389340

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline?
The IUPAC name of 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline (CID 142164142) is 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline.
What is the SMILES notation for 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline?
The canonical SMILES for 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline is C=C/C(=C\c1[nH]c(C)c(C)c1C)c1cc(Cl)ccc1NC.
What is the InChIKey of 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline?
The InChIKey is UHYBDKBNZRYXIK-NTEUORMPSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-6-14(9-18-12(3)11(2)13(4)21-18)16-10-15(19)7-8-17(16)20-5/h6-10,20-21H,1H2,2-5H3/b14-9+.
What are the key properties of 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline?
4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline has a molecular weight of 300.83 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-2-[(1E)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)buta-1,3-dien-2-yl]aniline is sourced from PubChem (CID 142164142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).