decan-1-amine;3,6-dichloro-2-methoxybenzoic acid

C18H29Cl2NO3 — CID 66971726

IUPACdecan-1-amine;3,6-dichloro-2-methoxybenzoic acid
SMILESCCCCCCCCCCN.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C10H23N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-11H2,1H3;2-3H,1H3,(H,11,12)
InChIKeyVXORFKGXTXXJRG-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.79
Rot. Bonds10

About decan-1-amine;3,6-dichloro-2-methoxybenzoic acid

decan-1-amine;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 66971726) has the molecular formula C18H29Cl2NO3 and a molecular weight of 378.34 g/mol. Its IUPAC name is decan-1-amine;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Namedecan-1-amine;3,6-dichloro-2-methoxybenzoic acid
PubChem CID66971726
Molecular FormulaC18H29Cl2NO3
Molecular Weight378.34 g/mol
Exact Mass377.15
IUPAC Namedecan-1-amine;3,6-dichloro-2-methoxybenzoic acid
SMILESCCCCCCCCCCN.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C10H23N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-11H2,1H3;2-3H,1H3,(H,11,12)
InChIKeyVXORFKGXTXXJRG-UHFFFAOYSA-N
XLogP5.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decan-1-amine;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of decan-1-amine;3,6-dichloro-2-methoxybenzoic acid (CID 66971726) is decan-1-amine;3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for decan-1-amine;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for decan-1-amine;3,6-dichloro-2-methoxybenzoic acid is CCCCCCCCCCN.COc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of decan-1-amine;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is VXORFKGXTXXJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C8H6Cl2O3/c1-2-3-4-5-6-7-8-9-10-11;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-11H2,1H3;2-3H,1H3,(H,11,12).
What are the key properties of decan-1-amine;3,6-dichloro-2-methoxybenzoic acid?
decan-1-amine;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 378.34 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 66971726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).