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

C18H29N3O2 — CID 82581606

IUPACtert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCc2cc(N)ccc2C1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)20-9-4-5-10-21-11-8-14-12-16(19)7-6-15(14)13-21/h6-7,12H,4-5,8-11,13,19H2,1-3H3,(H,20,22)
InChIKeyAIQYMGBMVVOBHW-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.93
Rot. Bonds5

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

tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (PubChem CID 82581606) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
PubChem CID82581606
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCc2cc(N)ccc2C1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)20-9-4-5-10-21-11-8-14-12-16(19)7-6-15(14)13-21/h6-7,12H,4-5,8-11,13,19H2,1-3H3,(H,20,22)
InChIKeyAIQYMGBMVVOBHW-UHFFFAOYSA-N
XLogP2.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.93
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

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
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
tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456692
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
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-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)ethyl]carbamate
CID 110457290
tert-butyl N-[2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 10691807
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110456679
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
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-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (CID 82581606) is tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCN1CCc2cc(N)ccc2C1.
What is the InChIKey of tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The InChIKey is AIQYMGBMVVOBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)20-9-4-5-10-21-11-8-14-12-16(19)7-6-15(14)13-21/h6-7,12H,4-5,8-11,13,19H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate has a molecular weight of 319.45 g/mol, XLogP of 2.93, 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-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is sourced from PubChem (CID 82581606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).