N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine

C25H34N2 — CID 166719026

IUPACN-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCc1ccc(CN2CCc3cc(CCCCC)ccc3C2)cc1
InChIInChI=1S/C25H34N2/c1-4-5-6-7-21-12-13-25-19-27(15-14-24(25)16-21)18-23-10-8-22(9-11-23)17-26-20(2)3/h8-13,16,26H,2,4-7,14-15,17-19H2,1,3H3
InChIKeyCJRSNFFQBQQMIC-UHFFFAOYSA-N
MW362.56 g/mol
LogP5.60
Rot. Bonds9

About N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine

N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine (PubChem CID 166719026) has the molecular formula C25H34N2 and a molecular weight of 362.56 g/mol. Its IUPAC name is N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine.

Molecular Properties

Compound NameN-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
PubChem CID166719026
Molecular FormulaC25H34N2
Molecular Weight362.56 g/mol
Exact Mass362.27
IUPAC NameN-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine
SMILESC=C(C)NCc1ccc(CN2CCc3cc(CCCCC)ccc3C2)cc1
InChIInChI=1S/C25H34N2/c1-4-5-6-7-21-12-13-25-19-27(15-14-24(25)16-21)18-23-10-8-22(9-11-23)17-26-20(2)3/h8-13,16,26H,2,4-7,14-15,17-19H2,1,3H3
InChIKeyCJRSNFFQBQQMIC-UHFFFAOYSA-N
XLogP5.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
The IUPAC name of N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine (CID 166719026) is N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine.
What is the SMILES notation for N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
The canonical SMILES for N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine is C=C(C)NCc1ccc(CN2CCc3cc(CCCCC)ccc3C2)cc1.
What is the InChIKey of N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
The InChIKey is CJRSNFFQBQQMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2/c1-4-5-6-7-21-12-13-25-19-27(15-14-24(25)16-21)18-23-10-8-22(9-11-23)17-26-20(2)3/h8-13,16,26H,2,4-7,14-15,17-19H2,1,3H3.
What are the key properties of N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine?
N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine has a molecular weight of 362.56 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-pentyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]prop-1-en-2-amine is sourced from PubChem (CID 166719026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).