4-methylaniline;2-tetradecoxyaniline

C27H44N2O — CID 158200068

IUPAC4-methylaniline;2-tetradecoxyaniline
SMILESCCCCCCCCCCCCCCOc1ccccc1N.Cc1ccc(N)cc1
InChIInChI=1S/C20H35NO.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21;1-6-2-4-7(8)5-3-6/h13-14,16-17H,2-12,15,18,21H2,1H3;2-5H,8H2,1H3
InChIKeyGAVAJWOWDAZTSM-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.93
Rot. Bonds14

About 4-methylaniline;2-tetradecoxyaniline

4-methylaniline;2-tetradecoxyaniline (PubChem CID 158200068) has the molecular formula C27H44N2O and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-methylaniline;2-tetradecoxyaniline.

Molecular Properties

Compound Name4-methylaniline;2-tetradecoxyaniline
PubChem CID158200068
Molecular FormulaC27H44N2O
Molecular Weight412.66 g/mol
Exact Mass412.35
IUPAC Name4-methylaniline;2-tetradecoxyaniline
SMILESCCCCCCCCCCCCCCOc1ccccc1N.Cc1ccc(N)cc1
InChIInChI=1S/C20H35NO.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21;1-6-2-4-7(8)5-3-6/h13-14,16-17H,2-12,15,18,21H2,1H3;2-5H,8H2,1H3
InChIKeyGAVAJWOWDAZTSM-UHFFFAOYSA-N
XLogP7.93
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 146356261
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
2-methoxyaniline;4-methylaniline
CID 159047028
2-tridecoxyphenol
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1-methyl-2-pentadecoxybenzene
CID 154641785
2-[3-[methyl(pentyl)amino]propoxy]aniline
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benzene-1,2-diol;2-hexoxyphenol
CID 70150520
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
3-hexadecoxy-4-methylaniline
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Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;2-tetradecoxyaniline?
The IUPAC name of 4-methylaniline;2-tetradecoxyaniline (CID 158200068) is 4-methylaniline;2-tetradecoxyaniline.
What is the SMILES notation for 4-methylaniline;2-tetradecoxyaniline?
The canonical SMILES for 4-methylaniline;2-tetradecoxyaniline is CCCCCCCCCCCCCCOc1ccccc1N.Cc1ccc(N)cc1.
What is the InChIKey of 4-methylaniline;2-tetradecoxyaniline?
The InChIKey is GAVAJWOWDAZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-20-17-14-13-16-19(20)21;1-6-2-4-7(8)5-3-6/h13-14,16-17H,2-12,15,18,21H2,1H3;2-5H,8H2,1H3.
What are the key properties of 4-methylaniline;2-tetradecoxyaniline?
4-methylaniline;2-tetradecoxyaniline has a molecular weight of 412.66 g/mol, XLogP of 7.93, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;2-tetradecoxyaniline is sourced from PubChem (CID 158200068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).