N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline

C19H23NO2 — CID 43824171

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
SMILESCc1ccc(NC(C)c2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C19H23NO2/c1-13-5-7-17(14(2)11-13)20-15(3)16-6-8-18-19(12-16)22-10-4-9-21-18/h5-8,11-12,15,20H,4,9-10H2,1-3H3
InChIKeyMMONJTAHKANFCV-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.64
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline (PubChem CID 43824171) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
PubChem CID43824171
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
SMILESCc1ccc(NC(C)c2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C19H23NO2/c1-13-5-7-17(14(2)11-13)20-15(3)16-6-8-18-19(12-16)22-10-4-9-21-18/h5-8,11-12,15,20H,4,9-10H2,1-3H3
InChIKeyMMONJTAHKANFCV-UHFFFAOYSA-N
XLogP4.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
CID 43122776
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline
CID 112815839
N-[1-(4-bromophenyl)ethyl]-2,4-dimethylaniline
CID 43105030
N-[1-(4-fluorophenyl)ethyl]-2,4-dimethylaniline
CID 43078754
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
4-chloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylaniline
CID 43766595
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline (CID 43824171) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline is Cc1ccc(NC(C)c2ccc3c(c2)OCCCO3)c(C)c1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline?
The InChIKey is MMONJTAHKANFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-13-5-7-17(14(2)11-13)20-15(3)16-6-8-18-19(12-16)22-10-4-9-21-18/h5-8,11-12,15,20H,4,9-10H2,1-3H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline has a molecular weight of 297.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline is sourced from PubChem (CID 43824171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).