3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid

C16H25NO3 — CID 103252192

IUPAC3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
SMILESCC(C)CCC(C)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-12(2)7-8-13(3)17-9-10-20-15-6-4-5-14(11-15)16(18)19/h4-6,11-13,17H,7-10H2,1-3H3,(H,18,19)
InChIKeyNXFMPCBJTDPBNS-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.18
Rot. Bonds9

About 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid

3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid (PubChem CID 103252192) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
PubChem CID103252192
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
SMILESCC(C)CCC(C)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-12(2)7-8-13(3)17-9-10-20-15-6-4-5-14(11-15)16(18)19/h4-6,11-13,17H,7-10H2,1-3H3,(H,18,19)
InChIKeyNXFMPCBJTDPBNS-UHFFFAOYSA-N
XLogP3.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(1-thiophen-2-ylpropan-2-ylamino)ethoxy]benzoic acid
CID 103251829
5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
CID 62582877
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid (CID 103252192) is 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid is CC(C)CCC(C)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid?
The InChIKey is NXFMPCBJTDPBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)7-8-13(3)17-9-10-20-15-6-4-5-14(11-15)16(18)19/h4-6,11-13,17H,7-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid?
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103252192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).