3-[(1-adamantylamino)methyl]benzoic acid

C18H23NO2 — CID 103231285

IUPAC3-[(1-adamantylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H23NO2/c20-17(21)16-3-1-2-12(7-16)11-19-18-8-13-4-14(9-18)6-15(5-13)10-18/h1-3,7,13-15,19H,4-6,8-11H2,(H,20,21)
InChIKeyUHMWZTRHVIOWDQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.44
Rot. Bonds4

About 3-[(1-adamantylamino)methyl]benzoic acid

3-[(1-adamantylamino)methyl]benzoic acid (PubChem CID 103231285) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(1-adamantylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-adamantylamino)methyl]benzoic acid
PubChem CID103231285
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-[(1-adamantylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H23NO2/c20-17(21)16-3-1-2-12(7-16)11-19-18-8-13-4-14(9-18)6-15(5-13)10-18/h1-3,7,13-15,19H,4-6,8-11H2,(H,20,21)
InChIKeyUHMWZTRHVIOWDQ-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine
CID 166849379
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
2-(1-adamantylamino)-1-phenylethanone
CID 14291475
3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
CID 103264154
2-(1-adamantylamino)-1-(3-aminophenyl)ethanone
CID 82258305
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
CID 113464047
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
N-(1-adamantyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84556609
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
CID 129435040
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324

Frequently Asked Questions

What is the IUPAC name of 3-[(1-adamantylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1-adamantylamino)methyl]benzoic acid (CID 103231285) is 3-[(1-adamantylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1-adamantylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1-adamantylamino)methyl]benzoic acid is O=C(O)c1cccc(CNC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[(1-adamantylamino)methyl]benzoic acid?
The InChIKey is UHMWZTRHVIOWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c20-17(21)16-3-1-2-12(7-16)11-19-18-8-13-4-14(9-18)6-15(5-13)10-18/h1-3,7,13-15,19H,4-6,8-11H2,(H,20,21).
What are the key properties of 3-[(1-adamantylamino)methyl]benzoic acid?
3-[(1-adamantylamino)methyl]benzoic acid has a molecular weight of 285.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-adamantylamino)methyl]benzoic acid is sourced from PubChem (CID 103231285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).