1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline

C16H25NO — CID 62495291

IUPAC1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCOc1ccc2c(c1)C(C(C)(C)C)NCC2
InChIInChI=1S/C16H25NO/c1-5-10-18-13-7-6-12-8-9-17-15(14(12)11-13)16(2,3)4/h6-7,11,15,17H,5,8-10H2,1-4H3
InChIKeyLCUFQWRKMQQSIL-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.71
Rot. Bonds3

About 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline

1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 62495291) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID62495291
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCOc1ccc2c(c1)C(C(C)(C)C)NCC2
InChIInChI=1S/C16H25NO/c1-5-10-18-13-7-6-12-8-9-17-15(14(12)11-13)16(2,3)4/h6-7,11,15,17H,5,8-10H2,1-4H3
InChIKeyLCUFQWRKMQQSIL-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline
CID 62496450
1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline
CID 141386666
(1S)-1-tert-butyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 42056014
1-ethyl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 62373597
2,3-dihydro-1H-indol-6-yl-(4-propoxyphenyl)methanone
CID 116611963
1-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 45158331
1-methoxy-7-propoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 123455144
1-tert-butyl-9-(difluoromethoxy)-4-methyl-1,2,3,4,5,6-hexahydro-2-benzazocine
CID 64688605
1-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62373258
N-[2-(6-propoxy-2,3-dihydro-1H-inden-1-yl)ethyl]propanamide
CID 10912753
tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
CID 177252002
(2S)-N-ethyl-6-propoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 129390519

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline (CID 62495291) is 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline is CCCOc1ccc2c(c1)C(C(C)(C)C)NCC2.
What is the InChIKey of 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LCUFQWRKMQQSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-10-18-13-7-6-12-8-9-17-15(14(12)11-13)16(2,3)4/h6-7,11,15,17H,5,8-10H2,1-4H3.
What are the key properties of 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline?
1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 247.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 62495291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).