4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid

C18H17NO2 — CID 122034357

IUPAC4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2C3Cc4ccccc4C32)cc1
InChIInChI=1S/C18H17NO2/c20-18(21)12-7-5-11(6-8-12)10-19-17-15-9-13-3-1-2-4-14(13)16(15)17/h1-8,15-17,19H,9-10H2,(H,20,21)
InChIKeyVDGJEPURGKHVRH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.81
Rot. Bonds4

About 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid

4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid (PubChem CID 122034357) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid
PubChem CID122034357
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2C3Cc4ccccc4C32)cc1
InChIInChI=1S/C18H17NO2/c20-18(21)12-7-5-11(6-8-12)10-19-17-15-9-13-3-1-2-4-14(13)16(15)17/h1-8,15-17,19H,9-10H2,(H,20,21)
InChIKeyVDGJEPURGKHVRH-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid with MolForge

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Related Compounds

4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid
CID 166253767
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide
CID 167873169
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461
4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid
CID 122034931
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
CID 124625638
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-nitrophenyl)acetamide
CID 122137963
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
N-[(5-fluoro-2-methoxyphenyl)methyl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-amine
CID 175152441

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid (CID 122034357) is 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC2C3Cc4ccccc4C32)cc1.
What is the InChIKey of 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid?
The InChIKey is VDGJEPURGKHVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-18(21)12-7-5-11(6-8-12)10-19-17-15-9-13-3-1-2-4-14(13)16(15)17/h1-8,15-17,19H,9-10H2,(H,20,21).
What are the key properties of 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid?
4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid is sourced from PubChem (CID 122034357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).