hexanoic acid;N-methyl-N-propylpropan-1-amine

C13H29NO2 — CID 173099175

IUPAChexanoic acid;N-methyl-N-propylpropan-1-amine
SMILESCCCCCC(=O)O.CCCN(C)CCC
InChIInChI=1S/C7H17N.C6H12O2/c1-4-6-8(3)7-5-2;1-2-3-4-5-6(7)8/h4-7H2,1-3H3;2-5H2,1H3,(H,7,8)
InChIKeyUTZDFRITOGSJIH-UHFFFAOYSA-N
MW231.38 g/mol
LogP3.39
Rot. Bonds8

About hexanoic acid;N-methyl-N-propylpropan-1-amine

hexanoic acid;N-methyl-N-propylpropan-1-amine (PubChem CID 173099175) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is hexanoic acid;N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Namehexanoic acid;N-methyl-N-propylpropan-1-amine
PubChem CID173099175
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Namehexanoic acid;N-methyl-N-propylpropan-1-amine
SMILESCCCCCC(=O)O.CCCN(C)CCC
InChIInChI=1S/C7H17N.C6H12O2/c1-4-6-8(3)7-5-2;1-2-3-4-5-6(7)8/h4-7H2,1-3H3;2-5H2,1H3,(H,7,8)
InChIKeyUTZDFRITOGSJIH-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-propylhexan-1-amine;octadecanoic acid
CID 166652568
N,N-dimethylmethanamine;octanoic acid
CID 173098896
CID 87141446
CID 87141446
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
butane;hexanoic acid
CID 87467677

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;N-methyl-N-propylpropan-1-amine?
The IUPAC name of hexanoic acid;N-methyl-N-propylpropan-1-amine (CID 173099175) is hexanoic acid;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for hexanoic acid;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for hexanoic acid;N-methyl-N-propylpropan-1-amine is CCCCCC(=O)O.CCCN(C)CCC.
What is the InChIKey of hexanoic acid;N-methyl-N-propylpropan-1-amine?
The InChIKey is UTZDFRITOGSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.C6H12O2/c1-4-6-8(3)7-5-2;1-2-3-4-5-6(7)8/h4-7H2,1-3H3;2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;N-methyl-N-propylpropan-1-amine?
hexanoic acid;N-methyl-N-propylpropan-1-amine has a molecular weight of 231.38 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 173099175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).