adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride

C38H50BrClF2N2O4 — CID 159043857

IUPACadamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CNC23CC4CC(CC(C4)C2)C3)c(F)c1.Cl.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24FNO2.C10H17N.C9H8BrFO2.ClH/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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-13-9(12)6-2-3-7(5-10)8(11)4-6;/h2-3,7,12-14,21H,4-6,8-11H2,1H3;7-9H,1-6,11H2;2-4H,5H2,1H3;1H
InChIKeyQQRUOFVLPIBQAA-UHFFFAOYSA-N
MW752.18 g/mol
LogP8.51
Rot. Bonds6

About adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride

adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride (PubChem CID 159043857) has the molecular formula C38H50BrClF2N2O4 and a molecular weight of 752.18 g/mol. Its IUPAC name is adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Nameadamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride
PubChem CID159043857
Molecular FormulaC38H50BrClF2N2O4
Molecular Weight752.18 g/mol
Exact Mass750.26
IUPAC Nameadamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CNC23CC4CC(CC(C4)C2)C3)c(F)c1.Cl.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24FNO2.C10H17N.C9H8BrFO2.ClH/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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-13-9(12)6-2-3-7(5-10)8(11)4-6;/h2-3,7,12-14,21H,4-6,8-11H2,1H3;7-9H,1-6,11H2;2-4H,5H2,1H3;1H
InChIKeyQQRUOFVLPIBQAA-UHFFFAOYSA-N
XLogP8.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.18
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
CID 160859198
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
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
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
methyl 4-(bromomethyl)-3-hydrazinylbenzoate
CID 130783050
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410

Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride?
The IUPAC name of adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride (CID 159043857) is adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride.
What is the SMILES notation for adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride?
The canonical SMILES for adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride is COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CNC23CC4CC(CC(C4)C2)C3)c(F)c1.Cl.NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride?
The InChIKey is QQRUOFVLPIBQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2.C10H17N.C9H8BrFO2.ClH/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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-13-9(12)6-2-3-7(5-10)8(11)4-6;/h2-3,7,12-14,21H,4-6,8-11H2,1H3;7-9H,1-6,11H2;2-4H,5H2,1H3;1H.
What are the key properties of adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride?
adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride has a molecular weight of 752.18 g/mol, XLogP of 8.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride is sourced from PubChem (CID 159043857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).