2-(heptylamino)-4,5-dimethoxybenzoic acid

C16H25NO4 — CID 82096479

IUPAC2-(heptylamino)-4,5-dimethoxybenzoic acid
SMILESCCCCCCCNc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-4-5-6-7-8-9-17-13-11-15(21-3)14(20-2)10-12(13)16(18)19/h10-11,17H,4-9H2,1-3H3,(H,18,19)
InChIKeyOHEGKUDPVRCVSF-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.78
Rot. Bonds10

About 2-(heptylamino)-4,5-dimethoxybenzoic acid

2-(heptylamino)-4,5-dimethoxybenzoic acid (PubChem CID 82096479) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(heptylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-(heptylamino)-4,5-dimethoxybenzoic acid
PubChem CID82096479
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-(heptylamino)-4,5-dimethoxybenzoic acid
SMILESCCCCCCCNc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-4-5-6-7-8-9-17-13-11-15(21-3)14(20-2)10-12(13)16(18)19/h10-11,17H,4-9H2,1-3H3,(H,18,19)
InChIKeyOHEGKUDPVRCVSF-UHFFFAOYSA-N
XLogP3.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(ethylamino)-4,5-dimethoxybenzoic acid
CID 142222360
1-[4,5-dimethoxy-2-(propylamino)phenyl]ethanone
CID 67560086
N-hexyl-4,5-dimethoxy-2-methylaniline
CID 43228540
4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974
octanoic acid;2,4,5-trimethoxybenzoic acid
CID 160972233
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
2-(tetradecylamino)benzoic acid
CID 15090293
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363
2,4-dibromo-N-hexyl-5-methoxyaniline
CID 103411588
2,4-dimethoxy-N-pentylaniline
CID 28570496
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
5-methoxy-2-(propylamino)benzoic acid
CID 54594237

Frequently Asked Questions

What is the IUPAC name of 2-(heptylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-(heptylamino)-4,5-dimethoxybenzoic acid (CID 82096479) is 2-(heptylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-(heptylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-(heptylamino)-4,5-dimethoxybenzoic acid is CCCCCCCNc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 2-(heptylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is OHEGKUDPVRCVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-5-6-7-8-9-17-13-11-15(21-3)14(20-2)10-12(13)16(18)19/h10-11,17H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-(heptylamino)-4,5-dimethoxybenzoic acid?
2-(heptylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 82096479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).