3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid

C19H29NO2 — CID 122033239

IUPAC3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)(CC1CCCCCC1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H29NO2/c1-19(2,13-15-8-5-3-4-6-9-15)20-14-16-10-7-11-17(12-16)18(21)22/h7,10-12,15,20H,3-6,8-9,13-14H2,1-2H3,(H,21,22)
InChIKeyGOTABNCOJGRZEY-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.61
Rot. Bonds6

About 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid

3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid (PubChem CID 122033239) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
PubChem CID122033239
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid
SMILESCC(C)(CC1CCCCCC1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H29NO2/c1-19(2,13-15-8-5-3-4-6-9-15)20-14-16-10-7-11-17(12-16)18(21)22/h7,10-12,15,20H,3-6,8-9,13-14H2,1-2H3,(H,21,22)
InChIKeyGOTABNCOJGRZEY-UHFFFAOYSA-N
XLogP4.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60894600
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
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CID 61205581
3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
CID 122034036
3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid
CID 136556238
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
CID 103251667
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
3-[[(1-cyclopentyl-5-methylpyrazol-4-yl)amino]methyl]benzoic acid
CID 122033543
3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid (CID 122033239) is 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid is CC(C)(CC1CCCCCC1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid?
The InChIKey is GOTABNCOJGRZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-19(2,13-15-8-5-3-4-6-9-15)20-14-16-10-7-11-17(12-16)18(21)22/h7,10-12,15,20H,3-6,8-9,13-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid?
3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid has a molecular weight of 303.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cycloheptyl-2-methylpropan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122033239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).