4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline

C24H25FN2O2 — CID 56992067

IUPAC4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline
SMILESNc1ccc(CCN(Cc2ccccc2)CC2COc3c(F)cccc3O2)cc1
InChIInChI=1S/C24H25FN2O2/c25-22-7-4-8-23-24(22)28-17-21(29-23)16-27(15-19-5-2-1-3-6-19)14-13-18-9-11-20(26)12-10-18/h1-12,21H,13-17,26H2
InChIKeyMHHVHGJVKVCTNT-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.29
Rot. Bonds7

About 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline

4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline (PubChem CID 56992067) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline
PubChem CID56992067
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline
SMILESNc1ccc(CCN(Cc2ccccc2)CC2COc3c(F)cccc3O2)cc1
InChIInChI=1S/C24H25FN2O2/c25-22-7-4-8-23-24(22)28-17-21(29-23)16-27(15-19-5-2-1-3-6-19)14-13-18-9-11-20(26)12-10-18/h1-12,21H,13-17,26H2
InChIKeyMHHVHGJVKVCTNT-UHFFFAOYSA-N
XLogP4.29
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)amino]propan-1-ol
CID 14551073
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenylethanamine
CID 60514059
4-[2-[benzyl(cyclopropyl)amino]ethyl]aniline
CID 43575140
5-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 70302520
N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine
CID 66878012
N-benzyl-N-[(4-chlorophenyl)methyl]-2-phenylethanamine
CID 4651725
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 120871806
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
N-benzyl-N-[[3-[(dibenzylamino)methyl]phenyl]methyl]-2-phenylethanamine
CID 163873740
5-fluoro-2-methoxy-2,3-dihydro-1,4-benzodioxine
CID 174359912
N-(cyclopropylmethyl)-N-[(2,5-difluorophenyl)methyl]-2-phenylethanamine
CID 23967601

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline?
The IUPAC name of 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline (CID 56992067) is 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline.
What is the SMILES notation for 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline?
The canonical SMILES for 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline is Nc1ccc(CCN(Cc2ccccc2)CC2COc3c(F)cccc3O2)cc1.
What is the InChIKey of 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline?
The InChIKey is MHHVHGJVKVCTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c25-22-7-4-8-23-24(22)28-17-21(29-23)16-27(15-19-5-2-1-3-6-19)14-13-18-9-11-20(26)12-10-18/h1-12,21H,13-17,26H2.
What are the key properties of 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline?
4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline has a molecular weight of 392.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]aniline is sourced from PubChem (CID 56992067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).