N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate

C21H34NO3- — CID 163981787

IUPACN,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate
SMILESCCCCCCCCCCN(C)C.O=C([O-])C(=O)Cc1ccccc1
InChIInChI=1S/C12H27N.C9H8O3/c1-4-5-6-7-8-9-10-11-12-13(2)3;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-12H2,1-3H3;1-5H,6H2,(H,11,12)/p-1
InChIKeySZAPJQAJIBAJFX-UHFFFAOYSA-M
MW348.51 g/mol
LogP3.24
Rot. Bonds12

About N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate

N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate (PubChem CID 163981787) has the molecular formula C21H34NO3- and a molecular weight of 348.51 g/mol. Its IUPAC name is N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate.

Molecular Properties

Compound NameN,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate
PubChem CID163981787
Molecular FormulaC21H34NO3-
Molecular Weight348.51 g/mol
Exact Mass348.25
IUPAC NameN,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate
SMILESCCCCCCCCCCN(C)C.O=C([O-])C(=O)Cc1ccccc1
InChIInChI=1S/C12H27N.C9H8O3/c1-4-5-6-7-8-9-10-11-12-13(2)3;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-12H2,1-3H3;1-5H,6H2,(H,11,12)/p-1
InChIKeySZAPJQAJIBAJFX-UHFFFAOYSA-M
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
CID 87839414
CID 87839414
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472
1-phenylheptadecan-2-one
CID 12920609
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
3-[pentyl-(2-phenylacetyl)amino]propanoic acid
CID 82325109
N,N-dihexyl-3-phenylpropanamide
CID 532921

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate?
The IUPAC name of N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate (CID 163981787) is N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate.
What is the SMILES notation for N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate?
The canonical SMILES for N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate is CCCCCCCCCCN(C)C.O=C([O-])C(=O)Cc1ccccc1.
What is the InChIKey of N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate?
The InChIKey is SZAPJQAJIBAJFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27N.C9H8O3/c1-4-5-6-7-8-9-10-11-12-13(2)3;10-8(9(11)12)6-7-4-2-1-3-5-7/h4-12H2,1-3H3;1-5H,6H2,(H,11,12)/p-1.
What are the key properties of N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate?
N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate has a molecular weight of 348.51 g/mol, XLogP of 3.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyldecan-1-amine;2-oxo-3-phenylpropanoate is sourced from PubChem (CID 163981787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).