tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H31N3O2 — CID 164809930

IUPACtert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(CCN)ccc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O2/c1-14-11-15(9-10-21)5-8-18(14)22-12-16-6-7-17(13-22)23(16)19(24)25-20(2,3)4/h5,8,11,16-17H,6-7,9-10,12-13,21H2,1-4H3
InChIKeySKQQZHRTHMTKKM-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164809930) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164809930
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(CCN)ccc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O2/c1-14-11-15(9-10-21)5-8-18(14)22-12-16-6-7-17(13-22)23(16)19(24)25-20(2,3)4/h5,8,11,16-17H,6-7,9-10,12-13,21H2,1-4H3
InChIKeySKQQZHRTHMTKKM-UHFFFAOYSA-N
XLogP3.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl (1S,5R)-3-(3-acetyl-2-aminophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170238998
7-amino-N-[2-[3-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-3-methylthieno[2,3-b]pyrazine-6-carboxylic acid;tert-butyl 3-[4-(2-aminoethyl)-2-chlorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[4-[2-[(7-amino-3-methylthieno[2,3-b]pyrazine-6-carbonyl)amino]ethyl]-2-chlorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
CID 160564229
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514
tert-butyl 3-[4-(2-amino-3-ethoxypropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164809925
2-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylphenyl]ethanamine
CID 63785404
tert-butyl 3-[2-cyano-3-fluoro-5-(2-methylpropyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167443690
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
tert-butyl 3-[4-(iodomethyl)-3-propylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163989040
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164809930) is tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(CCN)ccc1N1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SKQQZHRTHMTKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14-11-15(9-10-21)5-8-18(14)22-12-16-6-7-17(13-22)23(16)19(24)25-20(2,3)4/h5,8,11,16-17H,6-7,9-10,12-13,21H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-aminoethyl)-2-methylphenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164809930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).