tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate

C19H31N3O2 — CID 110456692

IUPACtert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCc1ccc2c(c1N)CCN(CCCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H31N3O2/c1-14-7-8-15-13-22(12-9-16(15)17(14)20)11-6-5-10-21-18(23)24-19(2,3)4/h7-8H,5-6,9-13,20H2,1-4H3,(H,21,23)
InChIKeyBJQCTHLLKITGEJ-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.24
Rot. Bonds5

About tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate

tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (PubChem CID 110456692) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
PubChem CID110456692
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nametert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCc1ccc2c(c1N)CCN(CCCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H31N3O2/c1-14-7-8-15-13-22(12-9-16(15)17(14)20)11-6-5-10-21-18(23)24-19(2,3)4/h7-8H,5-6,9-13,20H2,1-4H3,(H,21,23)
InChIKeyBJQCTHLLKITGEJ-UHFFFAOYSA-N
XLogP3.24
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110456679
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
tert-butyl N-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110456851
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 10691807
tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110457194
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051
tert-butyl N-[2-[2-(4-aminophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
CID 24930251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (CID 110456692) is tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is Cc1ccc2c(c1N)CCN(CCCCNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The InChIKey is BJQCTHLLKITGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14-7-8-15-13-22(12-9-16(15)17(14)20)11-6-5-10-21-18(23)24-19(2,3)4/h7-8H,5-6,9-13,20H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate has a molecular weight of 333.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is sourced from PubChem (CID 110456692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).