ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine

C14H25NO3 — CID 170598336

IUPACethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
SMILESCC.CCCN.Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C9H10O3.C3H9N.C2H6/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-2-3-4;1-2/h2-5H,6H2,1H3,(H,10,11);2-4H2,1H3;1-2H3
InChIKeyLMKKXVDTHIEMAX-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.84
Rot. Bonds4

About ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine

ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine (PubChem CID 170598336) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine.

Molecular Properties

Compound Nameethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
PubChem CID170598336
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethane;2-(4-methylphenoxy)acetic acid;propan-1-amine
SMILESCC.CCCN.Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C9H10O3.C3H9N.C2H6/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-2-3-4;1-2/h2-5H,6H2,1H3,(H,10,11);2-4H2,1H3;1-2H3
InChIKeyLMKKXVDTHIEMAX-UHFFFAOYSA-N
XLogP2.84
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-docosoxyphenoxy)acetic acid
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CID 177341539
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-aminoacetic acid;ethane;1,4-xylene
CID 143195135
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-[4-(2-aminoacetyl)phenoxy]acetic acid
CID 14536945
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
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CID 174737533

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine?
The IUPAC name of ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine (CID 170598336) is ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine.
What is the SMILES notation for ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine?
The canonical SMILES for ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine is CC.CCCN.Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine?
The InChIKey is LMKKXVDTHIEMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C3H9N.C2H6/c1-7-2-4-8(5-3-7)12-6-9(10)11;1-2-3-4;1-2/h2-5H,6H2,1H3,(H,10,11);2-4H2,1H3;1-2H3.
What are the key properties of ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine?
ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine has a molecular weight of 255.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylphenoxy)acetic acid;propan-1-amine is sourced from PubChem (CID 170598336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).