benzene;3-pentylisoquinoline

C20H23N — CID 175224692

IUPACbenzene;3-pentylisoquinoline
SMILESCCCCCc1cc2ccccc2cn1.c1ccccc1
InChIInChI=1S/C14H17N.C6H6/c1-2-3-4-9-14-10-12-7-5-6-8-13(12)11-15-14;1-2-4-6-5-3-1/h5-8,10-11H,2-4,9H2,1H3;1-6H
InChIKeyGAZWVRJGTJPTNL-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.65
Rot. Bonds4

About benzene;3-pentylisoquinoline

benzene;3-pentylisoquinoline (PubChem CID 175224692) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is benzene;3-pentylisoquinoline.

Molecular Properties

Compound Namebenzene;3-pentylisoquinoline
PubChem CID175224692
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Namebenzene;3-pentylisoquinoline
SMILESCCCCCc1cc2ccccc2cn1.c1ccccc1
InChIInChI=1S/C14H17N.C6H6/c1-2-3-4-9-14-10-12-7-5-6-8-13(12)11-15-14;1-2-4-6-5-3-1/h5-8,10-11H,2-4,9H2,1H3;1-6H
InChIKeyGAZWVRJGTJPTNL-UHFFFAOYSA-N
XLogP5.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-6-[4-[10-[4-(3-pentylisoquinolin-6-yl)phenyl]anthracen-9-yl]phenyl]isoquinoline
CID 153328356
3-butylbenzo[g]quinoxaline
CID 156775499
3-pentylphenanthridine
CID 159687285
3-hexyl-1-(4-methylphenyl)isoquinoline
CID 139263476
2-octylquinoxaline
CID 141276580
2-tetradecylquinoxaline
CID 21024312
4-ethyl-2-hexylquinoline
CID 143260250
2-nonylquinolin-4-olate
CID 162840210
2-pentylquinolin-4-amine
CID 14082309
2-hexyl-4-methylquinoline
CID 504074
2,6-dipentylpyridine
CID 58097448
5-methyl-3-octylpyrido[4,3-b]indole
CID 11426410

Frequently Asked Questions

What is the IUPAC name of benzene;3-pentylisoquinoline?
The IUPAC name of benzene;3-pentylisoquinoline (CID 175224692) is benzene;3-pentylisoquinoline.
What is the SMILES notation for benzene;3-pentylisoquinoline?
The canonical SMILES for benzene;3-pentylisoquinoline is CCCCCc1cc2ccccc2cn1.c1ccccc1.
What is the InChIKey of benzene;3-pentylisoquinoline?
The InChIKey is GAZWVRJGTJPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C6H6/c1-2-3-4-9-14-10-12-7-5-6-8-13(12)11-15-14;1-2-4-6-5-3-1/h5-8,10-11H,2-4,9H2,1H3;1-6H.
What are the key properties of benzene;3-pentylisoquinoline?
benzene;3-pentylisoquinoline has a molecular weight of 277.41 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-pentylisoquinoline is sourced from PubChem (CID 175224692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).