3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol

C19H26ClNO3 — CID 173309832

IUPAC3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol
SMILESCOC1=C(OC)C(c2cc(Cl)ccc2NCC(C)(C)CO)=CCC1
InChIInChI=1S/C19H26ClNO3/c1-19(2,12-22)11-21-16-9-8-13(20)10-15(16)14-6-5-7-17(23-3)18(14)24-4/h6,8-10,21-22H,5,7,11-12H2,1-4H3
InChIKeyOTJLLFGQUPGPGQ-UHFFFAOYSA-N
MW351.87 g/mol
LogP4.45
Rot. Bonds7

About 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol

3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol (PubChem CID 173309832) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol
PubChem CID173309832
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol
SMILESCOC1=C(OC)C(c2cc(Cl)ccc2NCC(C)(C)CO)=CCC1
InChIInChI=1S/C19H26ClNO3/c1-19(2,12-22)11-21-16-9-8-13(20)10-15(16)14-6-5-7-17(23-3)18(14)24-4/h6,8-10,21-22H,5,7,11-12H2,1-4H3
InChIKeyOTJLLFGQUPGPGQ-UHFFFAOYSA-N
XLogP4.45
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol with MolForge

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Related Compounds

3-(2,4-dichloroanilino)-2,2-dimethylpropan-1-ol
CID 81413768
3-(5-chloro-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81413950
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
3-(3-chloro-4-methoxyanilino)-2,2-dimethylpropan-1-ol
CID 80504258
3-(2,4-dimethoxy-3-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135137
3-(5-chloro-2-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135121
3-(2,4-difluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414588
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81412886
3-(5-ethyl-2-methoxyanilino)-2,2-dimethylpropan-1-ol
CID 115135120
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414519
3-(2,6-dichloroanilino)-2,2-dimethylpropan-1-ol
CID 81411469
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol (CID 173309832) is 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol is COC1=C(OC)C(c2cc(Cl)ccc2NCC(C)(C)CO)=CCC1.
What is the InChIKey of 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol?
The InChIKey is OTJLLFGQUPGPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-19(2,12-22)11-21-16-9-8-13(20)10-15(16)14-6-5-7-17(23-3)18(14)24-4/h6,8-10,21-22H,5,7,11-12H2,1-4H3.
What are the key properties of 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol?
3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol has a molecular weight of 351.87 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(5,6-dimethoxycyclohexa-1,5-dien-1-yl)anilino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 173309832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).