2-anilino-2-decyltridecanoic acid

C29H51NO2 — CID 139977207

IUPAC2-anilino-2-decyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)(Nc1ccccc1)C(=O)O
InChIInChI=1S/C29H51NO2/c1-3-5-7-9-11-13-15-17-22-26-29(28(31)32,30-27-23-19-18-20-24-27)25-21-16-14-12-10-8-6-4-2/h18-20,23-24,30H,3-17,21-22,25-26H2,1-2H3,(H,31,32)
InChIKeyXNHPYNYVSMNDAY-UHFFFAOYSA-N
MW445.73 g/mol
LogP9.37
Rot. Bonds22

About 2-anilino-2-decyltridecanoic acid

2-anilino-2-decyltridecanoic acid (PubChem CID 139977207) has the molecular formula C29H51NO2 and a molecular weight of 445.73 g/mol. Its IUPAC name is 2-anilino-2-decyltridecanoic acid.

Molecular Properties

Compound Name2-anilino-2-decyltridecanoic acid
PubChem CID139977207
Molecular FormulaC29H51NO2
Molecular Weight445.73 g/mol
Exact Mass445.39
IUPAC Name2-anilino-2-decyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)(Nc1ccccc1)C(=O)O
InChIInChI=1S/C29H51NO2/c1-3-5-7-9-11-13-15-17-22-26-29(28(31)32,30-27-23-19-18-20-24-27)25-21-16-14-12-10-8-6-4-2/h18-20,23-24,30H,3-17,21-22,25-26H2,1-2H3,(H,31,32)
InChIKeyXNHPYNYVSMNDAY-UHFFFAOYSA-N
XLogP9.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyltridecan-2-yl)aniline
CID 67784312
methyl 2-anilino-2-methyloctanoate
CID 54890030
N-(4-methyldecan-4-yl)aniline
CID 166741267
2,2-dibromo-N-phenylnonanamide
CID 59766487
2-anilino-2-methylpentanoic acid
CID 60992039
ethyl 2-anilino-2-methylheptanoate
CID 80558019
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
2-(4-bromoanilino)-2-methylnonanoic acid
CID 60993267
(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
CID 102156457
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291

Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-decyltridecanoic acid?
The IUPAC name of 2-anilino-2-decyltridecanoic acid (CID 139977207) is 2-anilino-2-decyltridecanoic acid.
What is the SMILES notation for 2-anilino-2-decyltridecanoic acid?
The canonical SMILES for 2-anilino-2-decyltridecanoic acid is CCCCCCCCCCCC(CCCCCCCCCC)(Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-anilino-2-decyltridecanoic acid?
The InChIKey is XNHPYNYVSMNDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO2/c1-3-5-7-9-11-13-15-17-22-26-29(28(31)32,30-27-23-19-18-20-24-27)25-21-16-14-12-10-8-6-4-2/h18-20,23-24,30H,3-17,21-22,25-26H2,1-2H3,(H,31,32).
What are the key properties of 2-anilino-2-decyltridecanoic acid?
2-anilino-2-decyltridecanoic acid has a molecular weight of 445.73 g/mol, XLogP of 9.37, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-decyltridecanoic acid is sourced from PubChem (CID 139977207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).