2-(1,3-dioxolan-2-yl)-4-heptoxyaniline

C16H25NO3 — CID 67422589

IUPAC2-(1,3-dioxolan-2-yl)-4-heptoxyaniline
SMILESCCCCCCCOc1ccc(N)c(C2OCCO2)c1
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-9-18-13-7-8-15(17)14(12-13)16-19-10-11-20-16/h7-8,12,16H,2-6,9-11,17H2,1H3
InChIKeyACDQYLMNSQNVCQ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.66
Rot. Bonds8

About 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline

2-(1,3-dioxolan-2-yl)-4-heptoxyaniline (PubChem CID 67422589) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-yl)-4-heptoxyaniline
PubChem CID67422589
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(1,3-dioxolan-2-yl)-4-heptoxyaniline
SMILESCCCCCCCOc1ccc(N)c(C2OCCO2)c1
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-9-18-13-7-8-15(17)14(12-13)16-19-10-11-20-16/h7-8,12,16H,2-6,9-11,17H2,1H3
InChIKeyACDQYLMNSQNVCQ-UHFFFAOYSA-N
XLogP3.66
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Amino-5-methoxyphenyl)methanol
CID 13756678
4-Ethoxy-2-methylaniline
CID 16784718
4-(2-Methoxyethoxy)-2-(trifluoromethyl)aniline
CID 21612544
o-Toluidine, 4,4'-pentamethylenedioxydi-, dihydrochloride
CID 3066379
2-Methyl-4-(1-phenylethoxy)aniline
CID 43436401
2-(4-Amino-3-methylphenoxy)ethan-1-ol
CID 459259
Methyl 2-(4-amino-3-methylphenoxy)acetate
CID 16772308
4-(Benzyloxy)-2-methylaniline
CID 16773053
4-Butoxy-2-methylaniline
CID 16785213
2-Methyl-4-(propan-2-yloxy)aniline
CID 16787483
2-Methyl-4-propoxyaniline
CID 16789341
2-Methyl-4-(oxetan-3-yloxy)aniline
CID 89559064

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline?
The IUPAC name of 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline (CID 67422589) is 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline.
What is the SMILES notation for 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline?
The canonical SMILES for 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline is CCCCCCCOc1ccc(N)c(C2OCCO2)c1.
What is the InChIKey of 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline?
The InChIKey is ACDQYLMNSQNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-3-4-5-6-9-18-13-7-8-15(17)14(12-13)16-19-10-11-20-16/h7-8,12,16H,2-6,9-11,17H2,1H3.
What are the key properties of 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline?
2-(1,3-dioxolan-2-yl)-4-heptoxyaniline has a molecular weight of 279.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-yl)-4-heptoxyaniline is sourced from PubChem (CID 67422589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).