heptanoic acid;2-phenylaniline

C19H25NO2 — CID 174910764

IUPACheptanoic acid;2-phenylaniline
SMILESCCCCCCC(=O)O.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C12H11N.C7H14O2/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-4-5-6-7(8)9/h1-9H,13H2;2-6H2,1H3,(H,8,9)
InChIKeyCRHFBEQIBWOQHV-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.98
Rot. Bonds6

About heptanoic acid;2-phenylaniline

heptanoic acid;2-phenylaniline (PubChem CID 174910764) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is heptanoic acid;2-phenylaniline.

Molecular Properties

Compound Nameheptanoic acid;2-phenylaniline
PubChem CID174910764
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nameheptanoic acid;2-phenylaniline
SMILESCCCCCCC(=O)O.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C12H11N.C7H14O2/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-4-5-6-7(8)9/h1-9H,13H2;2-6H2,1H3,(H,8,9)
InChIKeyCRHFBEQIBWOQHV-UHFFFAOYSA-N
XLogP4.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
hexane;3-phenylbenzene-1,2-diamine
CID 175068745
cobalt;octanoic acid;1,2-xylene
CID 175075701
1,1'-biphenyl;heptadecan-9-one
CID 19613965
heptanoic acid;methane;phenylmethanamine
CID 158877001
bis(decanoic acid);triphenylbismuthane
CID 157172674
phenoxybenzene;tetradecanoic acid
CID 175422794
benzamide;hexanoic acid
CID 19438402

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;2-phenylaniline?
The IUPAC name of heptanoic acid;2-phenylaniline (CID 174910764) is heptanoic acid;2-phenylaniline.
What is the SMILES notation for heptanoic acid;2-phenylaniline?
The canonical SMILES for heptanoic acid;2-phenylaniline is CCCCCCC(=O)O.Nc1ccccc1-c1ccccc1.
What is the InChIKey of heptanoic acid;2-phenylaniline?
The InChIKey is CRHFBEQIBWOQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C7H14O2/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-3-4-5-6-7(8)9/h1-9H,13H2;2-6H2,1H3,(H,8,9).
What are the key properties of heptanoic acid;2-phenylaniline?
heptanoic acid;2-phenylaniline has a molecular weight of 299.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;2-phenylaniline is sourced from PubChem (CID 174910764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).