N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline

C16H25NO3 — CID 115916875

IUPACN-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(NC(C)CC2CCC2)cc(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-11(8-12-6-5-7-12)17-13-9-14(18-2)16(20-4)15(10-13)19-3/h9-12,17H,5-8H2,1-4H3
InChIKeyNZBCTUCRDYCNOT-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.70
Rot. Bonds7

About N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline

N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline (PubChem CID 115916875) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline.

Molecular Properties

Compound NameN-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline
PubChem CID115916875
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(NC(C)CC2CCC2)cc(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-11(8-12-6-5-7-12)17-13-9-14(18-2)16(20-4)15(10-13)19-3/h9-12,17H,5-8H2,1-4H3
InChIKeyNZBCTUCRDYCNOT-UHFFFAOYSA-N
XLogP3.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline?
The IUPAC name of N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline (CID 115916875) is N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline.
What is the SMILES notation for N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline?
The canonical SMILES for N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline is COc1cc(NC(C)CC2CCC2)cc(OC)c1OC.
What is the InChIKey of N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline?
The InChIKey is NZBCTUCRDYCNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(8-12-6-5-7-12)17-13-9-14(18-2)16(20-4)15(10-13)19-3/h9-12,17H,5-8H2,1-4H3.
What are the key properties of N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline?
N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline has a molecular weight of 279.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylpropan-2-yl)-3,4,5-trimethoxyaniline is sourced from PubChem (CID 115916875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).