2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol

C16H27NO5 — CID 174356405

IUPAC2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol
SMILESCC(C)CNC1(C)C(C(=O)O)=CC=CC1C(=O)O.CCCO
InChIInChI=1S/C13H19NO4.C3H8O/c1-8(2)7-14-13(3)9(11(15)16)5-4-6-10(13)12(17)18;1-2-3-4/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)(H,17,18);4H,2-3H2,1H3
InChIKeyWNWYFQPCCIAHNV-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.66
Rot. Bonds6

About 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol

2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol (PubChem CID 174356405) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol
PubChem CID174356405
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol
SMILESCC(C)CNC1(C)C(C(=O)O)=CC=CC1C(=O)O.CCCO
InChIInChI=1S/C13H19NO4.C3H8O/c1-8(2)7-14-13(3)9(11(15)16)5-4-6-10(13)12(17)18;1-2-3-4/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)(H,17,18);4H,2-3H2,1H3
InChIKeyWNWYFQPCCIAHNV-UHFFFAOYSA-N
XLogP1.66
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174869772
6-hydroxy-5-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 141402416
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
CID 175300526
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
2-(2-methylpropylamino)-1,3-dihydroindene-2-carboxylic acid
CID 61001565
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-methylpropyl)urea
CID 111573291
6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 70082463
2-ethyl-2-iodo-1H-pyridine-3-carboxylic acid
CID 67719190
6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 141414677
3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride
CID 23617057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol?
The IUPAC name of 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol (CID 174356405) is 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol.
What is the SMILES notation for 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol?
The canonical SMILES for 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol is CC(C)CNC1(C)C(C(=O)O)=CC=CC1C(=O)O.CCCO.
What is the InChIKey of 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol?
The InChIKey is WNWYFQPCCIAHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.C3H8O/c1-8(2)7-14-13(3)9(11(15)16)5-4-6-10(13)12(17)18;1-2-3-4/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)(H,17,18);4H,2-3H2,1H3.
What are the key properties of 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol?
2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol has a molecular weight of 313.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol is sourced from PubChem (CID 174356405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).