methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate

C19H24FNO2 — CID 134584699

IUPACmethyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CNC23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C19H24FNO2/c1-23-18(22)15-2-3-16(17(20)7-15)11-21-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,21H,4-6,8-11H2,1H3
InChIKeyUIVCNEZFYACACN-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.67
Rot. Bonds4

About methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate

methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate (PubChem CID 134584699) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
PubChem CID134584699
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Namemethyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CNC23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C19H24FNO2/c1-23-18(22)15-2-3-16(17(20)7-15)11-21-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,21H,4-6,8-11H2,1H3
InChIKeyUIVCNEZFYACACN-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride
CID 159043857
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate
CID 153453882
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
CID 135357616
N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine
CID 114841278
1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
CID 160859198
methyl 4-[2-(1-adamantylamino)ethyl]benzoate
CID 155665355
methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410
4-[(1-adamantylmethylamino)methyl]-3-fluoro-N-hydroxybenzamide
CID 135357607
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
CID 148952862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate (CID 134584699) is methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CNC23CC4CC(CC(C4)C2)C3)c(F)c1.
What is the InChIKey of methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate?
The InChIKey is UIVCNEZFYACACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-23-18(22)15-2-3-16(17(20)7-15)11-21-19-8-12-4-13(9-19)6-14(5-12)10-19/h2-3,7,12-14,21H,4-6,8-11H2,1H3.
What are the key properties of methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate?
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate has a molecular weight of 317.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 134584699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).