N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline

C18H21NO2 — CID 60869337

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
SMILESCc1ccc(NCc2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C18H21NO2/c1-13-4-6-16(14(2)10-13)19-12-15-5-7-17-18(11-15)21-9-3-8-20-17/h4-7,10-11,19H,3,8-9,12H2,1-2H3
InChIKeyNQBOUCRXBHIARN-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.08
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline (PubChem CID 60869337) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
PubChem CID60869337
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
SMILESCc1ccc(NCc2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C18H21NO2/c1-13-4-6-16(14(2)10-13)19-12-15-5-7-17-18(11-15)21-9-3-8-20-17/h4-7,10-11,19H,3,8-9,12H2,1-2H3
InChIKeyNQBOUCRXBHIARN-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]methanamine
CID 28643467
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60658379
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline (CID 60869337) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline is Cc1ccc(NCc2ccc3c(c2)OCCCO3)c(C)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline?
The InChIKey is NQBOUCRXBHIARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-4-6-16(14(2)10-13)19-12-15-5-7-17-18(11-15)21-9-3-8-20-17/h4-7,10-11,19H,3,8-9,12H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline has a molecular weight of 283.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline is sourced from PubChem (CID 60869337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).