2-[(2-dodecylphenyl)methyl]-4-methylquinoline

C29H39N — CID 21119624

IUPAC2-[(2-dodecylphenyl)methyl]-4-methylquinoline
SMILESCCCCCCCCCCCCc1ccccc1Cc1cc(C)c2ccccc2n1
InChIInChI=1S/C29H39N/c1-3-4-5-6-7-8-9-10-11-12-17-25-18-13-14-19-26(25)23-27-22-24(2)28-20-15-16-21-29(28)30-27/h13-16,18-22H,3-12,17,23H2,1-2H3
InChIKeyHMXGFNYMRCJGQD-UHFFFAOYSA-N
MW401.64 g/mol
LogP8.60
Rot. Bonds13

About 2-[(2-dodecylphenyl)methyl]-4-methylquinoline

2-[(2-dodecylphenyl)methyl]-4-methylquinoline (PubChem CID 21119624) has the molecular formula C29H39N and a molecular weight of 401.64 g/mol. Its IUPAC name is 2-[(2-dodecylphenyl)methyl]-4-methylquinoline.

Molecular Properties

Compound Name2-[(2-dodecylphenyl)methyl]-4-methylquinoline
PubChem CID21119624
Molecular FormulaC29H39N
Molecular Weight401.64 g/mol
Exact Mass401.31
IUPAC Name2-[(2-dodecylphenyl)methyl]-4-methylquinoline
SMILESCCCCCCCCCCCCc1ccccc1Cc1cc(C)c2ccccc2n1
InChIInChI=1S/C29H39N/c1-3-4-5-6-7-8-9-10-11-12-17-25-18-13-14-19-26(25)23-27-22-24(2)28-20-15-16-21-29(28)30-27/h13-16,18-22H,3-12,17,23H2,1-2H3
InChIKeyHMXGFNYMRCJGQD-UHFFFAOYSA-N
XLogP8.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 58.60
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

2-hexyl-4-methylquinoline
CID 504074
4-hexyl-2-methylquinoline
CID 12861362
2-chloro-4-pentadecylquinoline
CID 3679887
4-ethyl-2-hexylquinoline
CID 143260250
4-chloro-2-decylquinoline
CID 171487257
2-nonylquinolin-4-olate
CID 162840210
1,4-bis[(2-octylphenyl)methyl]benzene
CID 22921262
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 2-[(2-dodecylphenyl)methyl]-4-methylquinoline?
The IUPAC name of 2-[(2-dodecylphenyl)methyl]-4-methylquinoline (CID 21119624) is 2-[(2-dodecylphenyl)methyl]-4-methylquinoline.
What is the SMILES notation for 2-[(2-dodecylphenyl)methyl]-4-methylquinoline?
The canonical SMILES for 2-[(2-dodecylphenyl)methyl]-4-methylquinoline is CCCCCCCCCCCCc1ccccc1Cc1cc(C)c2ccccc2n1.
What is the InChIKey of 2-[(2-dodecylphenyl)methyl]-4-methylquinoline?
The InChIKey is HMXGFNYMRCJGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N/c1-3-4-5-6-7-8-9-10-11-12-17-25-18-13-14-19-26(25)23-27-22-24(2)28-20-15-16-21-29(28)30-27/h13-16,18-22H,3-12,17,23H2,1-2H3.
What are the key properties of 2-[(2-dodecylphenyl)methyl]-4-methylquinoline?
2-[(2-dodecylphenyl)methyl]-4-methylquinoline has a molecular weight of 401.64 g/mol, XLogP of 8.60, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-dodecylphenyl)methyl]-4-methylquinoline is sourced from PubChem (CID 21119624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).