tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate

C20H24N2O2 — CID 130845519

IUPACtert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NCc3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)22-13-16-9-10-18(11-17(16)14-22)21-12-15-7-5-4-6-8-15/h4-11,21H,12-14H2,1-3H3
InChIKeyWTANEMHBACIHJX-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130845519) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
PubChem CID130845519
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Nametert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(NCc3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)22-13-16-9-10-18(11-17(16)14-22)21-12-15-7-5-4-6-8-15/h4-11,21H,12-14H2,1-3H3
InChIKeyWTANEMHBACIHJX-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 3-(pyridin-3-ylmethylamino)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 75441846
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 107255096
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate (CID 130845519) is tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(NCc3ccccc3)cc2C1.
What is the InChIKey of tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WTANEMHBACIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2,3)24-19(23)22-13-16-9-10-18(11-17(16)14-22)21-12-15-7-5-4-6-8-15/h4-11,21H,12-14H2,1-3H3.
What are the key properties of tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130845519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).