2-[(tetradecylamino)methyl]tetradecanoic acid

C29H59NO2 — CID 57192741

IUPAC2-[(tetradecylamino)methyl]tetradecanoic acid
SMILESCCCCCCCCCCCCCCNCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C29H59NO2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30-27-28(29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h28,30H,3-27H2,1-2H3,(H,31,32)
InChIKeyXHQSILIAJGQRTR-UHFFFAOYSA-N
MW453.80 g/mol
LogP9.29
Rot. Bonds27

About 2-[(tetradecylamino)methyl]tetradecanoic acid

2-[(tetradecylamino)methyl]tetradecanoic acid (PubChem CID 57192741) has the molecular formula C29H59NO2 and a molecular weight of 453.80 g/mol. Its IUPAC name is 2-[(tetradecylamino)methyl]tetradecanoic acid.

Molecular Properties

Compound Name2-[(tetradecylamino)methyl]tetradecanoic acid
PubChem CID57192741
Molecular FormulaC29H59NO2
Molecular Weight453.80 g/mol
Exact Mass453.45
IUPAC Name2-[(tetradecylamino)methyl]tetradecanoic acid
SMILESCCCCCCCCCCCCCCNCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C29H59NO2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30-27-28(29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h28,30H,3-27H2,1-2H3,(H,31,32)
InChIKeyXHQSILIAJGQRTR-UHFFFAOYSA-N
XLogP9.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 59.29
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

2-butyl-6-(pentylamino)hexanoic acid
CID 91087810
2-(propylaminomethyl)hexanoic acid;dihydrochloride
CID 142749196
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
(2S)-2-heptyldecanoic acid
CID 171991627

Frequently Asked Questions

What is the IUPAC name of 2-[(tetradecylamino)methyl]tetradecanoic acid?
The IUPAC name of 2-[(tetradecylamino)methyl]tetradecanoic acid (CID 57192741) is 2-[(tetradecylamino)methyl]tetradecanoic acid.
What is the SMILES notation for 2-[(tetradecylamino)methyl]tetradecanoic acid?
The canonical SMILES for 2-[(tetradecylamino)methyl]tetradecanoic acid is CCCCCCCCCCCCCCNCC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(tetradecylamino)methyl]tetradecanoic acid?
The InChIKey is XHQSILIAJGQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-30-27-28(29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h28,30H,3-27H2,1-2H3,(H,31,32).
What are the key properties of 2-[(tetradecylamino)methyl]tetradecanoic acid?
2-[(tetradecylamino)methyl]tetradecanoic acid has a molecular weight of 453.80 g/mol, XLogP of 9.29, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tetradecylamino)methyl]tetradecanoic acid is sourced from PubChem (CID 57192741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).