heptanoic acid;methane;phenylmethanamine

C15H27NO2 — CID 158877001

IUPACheptanoic acid;methane;phenylmethanamine
SMILESC.CCCCCCC(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.C7H14O2.CH4/c8-6-7-4-2-1-3-5-7;1-2-3-4-5-6-7(8)9;/h1-5H,6,8H2;2-6H2,1H3,(H,8,9);1H4
InChIKeyJCOGXEHNEWTXJN-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.82
Rot. Bonds6

About heptanoic acid;methane;phenylmethanamine

heptanoic acid;methane;phenylmethanamine (PubChem CID 158877001) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is heptanoic acid;methane;phenylmethanamine.

Molecular Properties

Compound Nameheptanoic acid;methane;phenylmethanamine
PubChem CID158877001
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameheptanoic acid;methane;phenylmethanamine
SMILESC.CCCCCCC(=O)O.NCc1ccccc1
InChIInChI=1S/C7H9N.C7H14O2.CH4/c8-6-7-4-2-1-3-5-7;1-2-3-4-5-6-7(8)9;/h1-5H,6,8H2;2-6H2,1H3,(H,8,9);1H4
InChIKeyJCOGXEHNEWTXJN-UHFFFAOYSA-N
XLogP3.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.82
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

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CID 56592825
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benzene;decanoic acid
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(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
7-aminoheptanoic acid;benzyl octanoate
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octanoic acid;rhodium(3+)
CID 57349770
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cobalt;octanoic acid;1,2-xylene
CID 175075701
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzamide;hexanoic acid
CID 19438402

Frequently Asked Questions

What is the IUPAC name of heptanoic acid;methane;phenylmethanamine?
The IUPAC name of heptanoic acid;methane;phenylmethanamine (CID 158877001) is heptanoic acid;methane;phenylmethanamine.
What is the SMILES notation for heptanoic acid;methane;phenylmethanamine?
The canonical SMILES for heptanoic acid;methane;phenylmethanamine is C.CCCCCCC(=O)O.NCc1ccccc1.
What is the InChIKey of heptanoic acid;methane;phenylmethanamine?
The InChIKey is JCOGXEHNEWTXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C7H14O2.CH4/c8-6-7-4-2-1-3-5-7;1-2-3-4-5-6-7(8)9;/h1-5H,6,8H2;2-6H2,1H3,(H,8,9);1H4.
What are the key properties of heptanoic acid;methane;phenylmethanamine?
heptanoic acid;methane;phenylmethanamine has a molecular weight of 253.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoic acid;methane;phenylmethanamine is sourced from PubChem (CID 158877001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).