tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H27N3O2 — CID 107251528

IUPACtert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(CN)Nc1cccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H27N3O2/c1-12(10-18)19-15-7-5-6-13-11-20(9-8-14(13)15)16(21)22-17(2,3)4/h5-7,12,19H,8-11,18H2,1-4H3
InChIKeyDFMGEWXGZUOCJP-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 107251528) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID107251528
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(CN)Nc1cccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H27N3O2/c1-12(10-18)19-15-7-5-6-13-11-20(9-8-14(13)15)16(21)22-17(2,3)4/h5-7,12,19H,8-11,18H2,1-4H3
InChIKeyDFMGEWXGZUOCJP-UHFFFAOYSA-N
XLogP2.74
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 8-(3-methylbutan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255122
tert-butyl 8-(pentan-3-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107255117
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251517
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59585496
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 5-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22335283
tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 107251528) is tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(CN)Nc1cccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DFMGEWXGZUOCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12(10-18)19-15-7-5-6-13-11-20(9-8-14(13)15)16(21)22-17(2,3)4/h5-7,12,19H,8-11,18H2,1-4H3.
What are the key properties of tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 107251528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).