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

C18H28N2O2 — CID 110456704

IUPACtert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19-11-6-7-12-20-13-10-15-8-4-5-9-16(15)14-20/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,19,21)
InChIKeyMRIRCBOPNWOQKI-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.35
Rot. Bonds5

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

tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (PubChem CID 110456704) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
PubChem CID110456704
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19-11-6-7-12-20-13-10-15-8-4-5-9-16(15)14-20/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,19,21)
InChIKeyMRIRCBOPNWOQKI-UHFFFAOYSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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-[2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 10691807
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051
tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456692
tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110457194
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
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-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110457308
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (CID 110456704) is tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCN1CCc2ccccc2C1.
What is the InChIKey of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The InChIKey is MRIRCBOPNWOQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)19-11-6-7-12-20-13-10-15-8-4-5-9-16(15)14-20/h4-5,8-9H,6-7,10-14H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is sourced from PubChem (CID 110456704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).