4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid

C24H31NO5 — CID 57216932

IUPAC4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid
SMILESCC(C)CCCCNCc1cccc(OC(C)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C24H31NO5/c1-16(2)7-4-5-12-25-15-18-8-6-9-20(13-18)30-17(3)19-10-11-21(23(26)27)22(14-19)24(28)29/h6,8-11,13-14,16-17,25H,4-5,7,12,15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHUCLSLHARSFOJG-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.14
Rot. Bonds12

About 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid

4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid (PubChem CID 57216932) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid.

Molecular Properties

Compound Name4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid
PubChem CID57216932
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid
SMILESCC(C)CCCCNCc1cccc(OC(C)c2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C24H31NO5/c1-16(2)7-4-5-12-25-15-18-8-6-9-20(13-18)30-17(3)19-10-11-21(23(26)27)22(14-19)24(28)29/h6,8-11,13-14,16-17,25H,4-5,7,12,15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHUCLSLHARSFOJG-UHFFFAOYSA-N
XLogP5.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512
3-[(4-methylpentylamino)methyl]phenol
CID 60744251
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
2-[3-(methylaminomethyl)phenoxy]-N-(3-methylbutyl)propanamide
CID 43278240
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
N-methyl-2-[3-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 63056226
N,N-diethyl-2-[3-(propylaminomethyl)phenoxy]propanamide
CID 43278392
N'-methyl-N'-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 62634740
N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
CID 54797369

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid?
The IUPAC name of 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid (CID 57216932) is 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid.
What is the SMILES notation for 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid?
The canonical SMILES for 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid is CC(C)CCCCNCc1cccc(OC(C)c2ccc(C(=O)O)c(C(=O)O)c2)c1.
What is the InChIKey of 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid?
The InChIKey is HUCLSLHARSFOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-16(2)7-4-5-12-25-15-18-8-6-9-20(13-18)30-17(3)19-10-11-21(23(26)27)22(14-19)24(28)29/h6,8-11,13-14,16-17,25H,4-5,7,12,15H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid?
4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid has a molecular weight of 413.51 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(5-methylhexylamino)methyl]phenoxy]ethyl]phthalic acid is sourced from PubChem (CID 57216932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).