N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine

C24H30N2O — CID 145043141

IUPACN-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCc1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1
InChIInChI=1S/C24H30N2O/c1-18(2)25-15-19-9-11-20(12-10-19)16-26-14-13-23-21(17-26)5-3-8-24(23)27-22-6-4-7-22/h3,5,8-12,22,25H,1,4,6-7,13-17H2,2H3
InChIKeyZJVYXKUBGBYLIZ-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.80
Rot. Bonds7

About N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine

N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine (PubChem CID 145043141) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
PubChem CID145043141
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC NameN-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCc1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1
InChIInChI=1S/C24H30N2O/c1-18(2)25-15-19-9-11-20(12-10-19)16-26-14-13-23-21(17-26)5-3-8-24(23)27-22-6-4-7-22/h3,5,8-12,22,25H,1,4,6-7,13-17H2,2H3
InChIKeyZJVYXKUBGBYLIZ-UHFFFAOYSA-N
XLogP4.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine with MolForge

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Related Compounds

N-[(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940422
(1S)-1-[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethanamine;iodomethane
CID 157100368
N-[[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145042994
6-chloro-2-[[4-[(prop-1-en-2-ylamino)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-ol
CID 145043043
[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methanamine
CID 145042907
N-[[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 166718904
N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
CID 166719026
N-[[4-[(6-ethoxy-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]acetamide
CID 166719057
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-3,4-dimethoxybenzamide
CID 3038738
N-[[4-[[6-(cyclopropylmethoxy)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 166718979
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252
1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917777

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
The IUPAC name of N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine (CID 145043141) is N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine.
What is the SMILES notation for N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
The canonical SMILES for N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine is C=C(C)NCc1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1.
What is the InChIKey of N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
The InChIKey is ZJVYXKUBGBYLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-18(2)25-15-19-9-11-20(12-10-19)16-26-14-13-23-21(17-26)5-3-8-24(23)27-22-6-4-7-22/h3,5,8-12,22,25H,1,4,6-7,13-17H2,2H3.
What are the key properties of N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine has a molecular weight of 362.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-cyclobutyloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine is sourced from PubChem (CID 145043141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).