N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline

C19H24FNO3 — CID 110452442

IUPACN-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC(C)(C)c2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C19H24FNO3/c1-19(2,13-6-8-17(23-4)18(10-13)24-5)12-21-14-7-9-16(22-3)15(20)11-14/h6-11,21H,12H2,1-5H3
InChIKeyNNNIQQKQPSUIAE-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.24
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline

N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline (PubChem CID 110452442) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline
PubChem CID110452442
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC(C)(C)c2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C19H24FNO3/c1-19(2,13-6-8-17(23-4)18(10-13)24-5)12-21-14-7-9-16(22-3)15(20)11-14/h6-11,21H,12H2,1-5H3
InChIKeyNNNIQQKQPSUIAE-UHFFFAOYSA-N
XLogP4.24
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.24
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

N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]pyridin-3-amine
CID 82538489
2-(3-fluoro-4-methoxyphenyl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261404
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549
3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
CID 115217257
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213805
2-(3,4-dimethoxyphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424304
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]cyclopropanamine
CID 62595328
2-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 62595876
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,4-difluorobenzamide
CID 110445671
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline (CID 110452442) is N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline is COc1ccc(NCC(C)(C)c2ccc(OC)c(OC)c2)cc1F.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline?
The InChIKey is NNNIQQKQPSUIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-19(2,13-6-8-17(23-4)18(10-13)24-5)12-21-14-7-9-16(22-3)15(20)11-14/h6-11,21H,12H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline?
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline has a molecular weight of 333.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 110452442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).