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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Related Compounds

5-[(2S)-1-cyclohexylpropan-2-yl]-1,2,3-trimethoxybenzene
CID 139373079
N-(1-cyclopentylpropan-2-yl)aniline
CID 135004448
N-(1-cyclobutylpropan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 113489689
3,4,5-trimethoxy-N-(2-methylpentan-3-yl)aniline
CID 43758510
5-(1-cyclobutylpropan-2-ylamino)-2-methylphenol
CID 107700272
1-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-amine
CID 115704098
3-methyl-2-N-(3,4,5-trimethoxyphenyl)butane-1,2-diamine
CID 115137960
(1R)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 171199612
4-(1-cyclobutylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788366
1-cyclobutyl-N-[1-(2-methoxyphenyl)propan-2-yl]propan-2-amine
CID 115710215
N-(1-cyclopropylpropan-2-yl)-5-methoxy-2-methylpyridin-4-amine
CID 106660524
(1S)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171219140

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).