2-(aminomethyl)-8-anilino-2-methyloctanoic acid

C16H26N2O2 — CID 142774643

IUPAC2-(aminomethyl)-8-anilino-2-methyloctanoic acid
SMILESCC(CN)(CCCCCCNc1ccccc1)C(=O)O
InChIInChI=1S/C16H26N2O2/c1-16(13-17,15(19)20)11-7-2-3-8-12-18-14-9-5-4-6-10-14/h4-6,9-10,18H,2-3,7-8,11-13,17H2,1H3,(H,19,20)
InChIKeyCUNUITVEDXZXNB-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.10
Rot. Bonds10

About 2-(aminomethyl)-8-anilino-2-methyloctanoic acid

2-(aminomethyl)-8-anilino-2-methyloctanoic acid (PubChem CID 142774643) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(aminomethyl)-8-anilino-2-methyloctanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-8-anilino-2-methyloctanoic acid
PubChem CID142774643
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-(aminomethyl)-8-anilino-2-methyloctanoic acid
SMILESCC(CN)(CCCCCCNc1ccccc1)C(=O)O
InChIInChI=1S/C16H26N2O2/c1-16(13-17,15(19)20)11-7-2-3-8-12-18-14-9-5-4-6-10-14/h4-6,9-10,18H,2-3,7-8,11-13,17H2,1H3,(H,19,20)
InChIKeyCUNUITVEDXZXNB-UHFFFAOYSA-N
XLogP3.10
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2097
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9-Octadecenoic acid (9Z)-, compds. with oxidized N,N-dimethylbenzenamine-formaldehyde-N-methylbenzenamine reaction products
CID 6441149
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
L-Phenylalanine, 4-(1-piperidinyl)-, beta-
CID 3054972
Acetic acid, 2-(p-(isopropylamino)phenyl)-
CID 34048
Acetic acid, 2-(p-(allylamino)phenyl)-
CID 38316
Acetic acid, 2-(p-(ethylamino)phenyl)-
CID 38317
Acetic acid, 2-(p-(propylamino)phenyl)-
CID 38318
Acetic acid, 2-(p-(butylamino)phenyl)-
CID 38319

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-8-anilino-2-methyloctanoic acid?
The IUPAC name of 2-(aminomethyl)-8-anilino-2-methyloctanoic acid (CID 142774643) is 2-(aminomethyl)-8-anilino-2-methyloctanoic acid.
What is the SMILES notation for 2-(aminomethyl)-8-anilino-2-methyloctanoic acid?
The canonical SMILES for 2-(aminomethyl)-8-anilino-2-methyloctanoic acid is CC(CN)(CCCCCCNc1ccccc1)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-8-anilino-2-methyloctanoic acid?
The InChIKey is CUNUITVEDXZXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(13-17,15(19)20)11-7-2-3-8-12-18-14-9-5-4-6-10-14/h4-6,9-10,18H,2-3,7-8,11-13,17H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-8-anilino-2-methyloctanoic acid?
2-(aminomethyl)-8-anilino-2-methyloctanoic acid has a molecular weight of 278.40 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-8-anilino-2-methyloctanoic acid is sourced from PubChem (CID 142774643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).