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

C18H28N2O2 — CID 110457308

IUPACtert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
SMILESCC1Cc2ccccc2CN1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-14-12-15-8-5-6-9-16(15)13-20(14)11-7-10-19-17(21)22-18(2,3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,19,21)
InChIKeyKSEIAXHOSZLTLK-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.35
Rot. Bonds4

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

tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate (PubChem CID 110457308) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
PubChem CID110457308
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
SMILESCC1Cc2ccccc2CN1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-14-12-15-8-5-6-9-16(15)13-20(14)11-7-10-19-17(21)22-18(2,3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,19,21)
InChIKeyKSEIAXHOSZLTLK-UHFFFAOYSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]carbamate
CID 51217085
tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
CID 141378342
3-methyl-2-[3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline
CID 156649495
2-[3-(4-methoxyphenyl)propyl]-3-methyl-3,4-dihydro-1H-isoquinoline
CID 110457305
tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
CID 15980224
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
4-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]morpholine
CID 110457303
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
tert-butyl N-[2-(2,3-dihydro-1H-inden-2-ylamino)propyl]carbamate
CID 107248356
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-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate (CID 110457308) is tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate is CC1Cc2ccccc2CN1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
The InChIKey is KSEIAXHOSZLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-12-15-8-5-6-9-16(15)13-20(14)11-7-10-19-17(21)22-18(2,3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate has a molecular weight of 304.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate is sourced from PubChem (CID 110457308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).