4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline

C17H28N2O2 — CID 83004848

IUPAC4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline
SMILESCOc1cc(N)c(N2CCCC(C(C)C)CC2)cc1OC
InChIInChI=1S/C17H28N2O2/c1-12(2)13-6-5-8-19(9-7-13)15-11-17(21-4)16(20-3)10-14(15)18/h10-13H,5-9,18H2,1-4H3
InChIKeyFHLKFDMRIDHBHT-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.55
Rot. Bonds4

About 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline

4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline (PubChem CID 83004848) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline
PubChem CID83004848
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline
SMILESCOc1cc(N)c(N2CCCC(C(C)C)CC2)cc1OC
InChIInChI=1S/C17H28N2O2/c1-12(2)13-6-5-8-19(9-7-13)15-11-17(21-4)16(20-3)10-14(15)18/h10-13H,5-9,18H2,1-4H3
InChIKeyFHLKFDMRIDHBHT-UHFFFAOYSA-N
XLogP3.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline?
The IUPAC name of 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline (CID 83004848) is 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline?
The canonical SMILES for 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline is COc1cc(N)c(N2CCCC(C(C)C)CC2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline?
The InChIKey is FHLKFDMRIDHBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(2)13-6-5-8-19(9-7-13)15-11-17(21-4)16(20-3)10-14(15)18/h10-13H,5-9,18H2,1-4H3.
What are the key properties of 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline?
4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline has a molecular weight of 292.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline is sourced from PubChem (CID 83004848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).