benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine

C17H29NO2 — CID 175078681

IUPACbenzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
SMILESCCCCC(CC)CN(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C10H23N.C7H6O2/c1-5-7-8-10(6-2)9-11(3)4;8-7(9)6-4-2-1-3-5-6/h10H,5-9H2,1-4H3;1-5H,(H,8,9)
InChIKeyIHLKSIHOOAXPRA-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.15
Rot. Bonds7

About benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine

benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine (PubChem CID 175078681) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine.

Molecular Properties

Compound Namebenzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
PubChem CID175078681
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namebenzoic acid;2-ethyl-N,N-dimethylhexan-1-amine
SMILESCCCCC(CC)CN(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C10H23N.C7H6O2/c1-5-7-8-10(6-2)9-11(3)4;8-7(9)6-4-2-1-3-5-6/h10H,5-9H2,1-4H3;1-5H,(H,8,9)
InChIKeyIHLKSIHOOAXPRA-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R)-2-benzyl-N,N-dimethylhexan-1-amine
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CID 69493926
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
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benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875
benzoic acid;heptane-3-sulfonamide
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2-ethyl-N,N-dimethylundecan-1-amine
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CID 91693865

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine?
The IUPAC name of benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine (CID 175078681) is benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine.
What is the SMILES notation for benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine?
The canonical SMILES for benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine is CCCCC(CC)CN(C)C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine?
The InChIKey is IHLKSIHOOAXPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C7H6O2/c1-5-7-8-10(6-2)9-11(3)4;8-7(9)6-4-2-1-3-5-6/h10H,5-9H2,1-4H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine?
benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-ethyl-N,N-dimethylhexan-1-amine is sourced from PubChem (CID 175078681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).