1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline

C21H20N2 — CID 59715584

IUPAC1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline
SMILES[C-]#[N+]c1ccc2ccnc(Cc3ccc(CCCC)cc3)c2c1
InChIInChI=1S/C21H20N2/c1-3-4-5-16-6-8-17(9-7-16)14-21-20-15-19(22-2)11-10-18(20)12-13-23-21/h6-13,15H,3-5,14H2,1H3
InChIKeyBEKGASDOSQWYDW-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.72
Rot. Bonds5

About 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline

1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline (PubChem CID 59715584) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline.

Molecular Properties

Compound Name1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline
PubChem CID59715584
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline
SMILES[C-]#[N+]c1ccc2ccnc(Cc3ccc(CCCC)cc3)c2c1
InChIInChI=1S/C21H20N2/c1-3-4-5-16-6-8-17(9-7-16)14-21-20-15-19(22-2)11-10-18(20)12-13-23-21/h6-13,15H,3-5,14H2,1H3
InChIKeyBEKGASDOSQWYDW-UHFFFAOYSA-N
XLogP5.72
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[(4-butylphenyl)methyl]isoquinoline
CID 59715711
2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine
CID 59715592
1-(7-butylisoquinolin-1-yl)-2-methylpropan-2-amine
CID 82577214
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
N-[3-[4-(isoquinolin-1-ylmethyl)phenyl]propyl]ethanesulfonamide
CID 91234571
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
1-[(4-ethylphenyl)methyl]isoquinoline
CID 59715703
2-butyl-6-propylnaphthalene
CID 58232616
2-butyl-6-propylnaphthalene;propane
CID 123540121
3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid
CID 174406103
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline?
The IUPAC name of 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline (CID 59715584) is 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline.
What is the SMILES notation for 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline?
The canonical SMILES for 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline is [C-]#[N+]c1ccc2ccnc(Cc3ccc(CCCC)cc3)c2c1.
What is the InChIKey of 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline?
The InChIKey is BEKGASDOSQWYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-3-4-5-16-6-8-17(9-7-16)14-21-20-15-19(22-2)11-10-18(20)12-13-23-21/h6-13,15H,3-5,14H2,1H3.
What are the key properties of 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline?
1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline has a molecular weight of 300.41 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline is sourced from PubChem (CID 59715584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).