3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine

C20H28N2O2 — CID 153331969

IUPAC3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine
SMILESCC1(C)COc2ccccc2OC1.CCCNc1ccccc1N
InChIInChI=1S/C11H14O2.C9H14N2/c1-11(2)7-12-9-5-3-4-6-10(9)13-8-11;1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,7-8H2,1-2H3;3-6,11H,2,7,10H2,1H3
InChIKeyMULRLUCPRXHFFP-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.57
Rot. Bonds3

About 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine

3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine (PubChem CID 153331969) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine
PubChem CID153331969
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine
SMILESCC1(C)COc2ccccc2OC1.CCCNc1ccccc1N
InChIInChI=1S/C11H14O2.C9H14N2/c1-11(2)7-12-9-5-3-4-6-10(9)13-8-11;1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,7-8H2,1-2H3;3-6,11H,2,7,10H2,1H3
InChIKeyMULRLUCPRXHFFP-UHFFFAOYSA-N
XLogP4.57
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-Aminophenyl)(2-phenoxyethyl)amine
CID 2295787
Aniline, N-(2-(2-(2-(o-methoxyphenoxy)ethoxy)ethoxy)ethyl)-
CID 51022
Ethylenediamine, N,N-diethyl-N'-(p-(5-phenoxypentyloxy)phenyl)-
CID 59711
1-[4-(2-Methoxyethoxy)phenyl]piperazine
CID 22024914
2-N-(2-phenoxyethyl)-1-N-(2-piperidin-1-ylethyl)benzene-1,2-diamine
CID 44440579
2-[4-(2-Methoxyphenoxy)anilino]butanamide
CID 56788783
6,7,9,10,17,18-hexahydro-5H,11H-8,16,19-trioxa-5,11-diazadibenzo(a,g)cyclopentadecene
CID 13404129
1-[2-(2-Methoxyphenoxy)ethyl]-4-phenylpiperazine
CID 600350
Benzenamine, 4,4'-(1,2-ethanediylbis(oxy))bis(N-(1,3-dimethylbutyl)-
CID 109300
4-fluoro-N-[(E)-3-methyl-4-phenoxybut-2-enyl]aniline
CID 176426894
N,N'-di-(4,4'-ethoxyphenyl)ethylenediamine
CID 11738137
1-(2-Methoxy-phenoxy)-3-phenylamino-propan-2-ol
CID 11265772

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine?
The IUPAC name of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine (CID 153331969) is 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine is CC1(C)COc2ccccc2OC1.CCCNc1ccccc1N.
What is the InChIKey of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine?
The InChIKey is MULRLUCPRXHFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C9H14N2/c1-11(2)7-12-9-5-3-4-6-10(9)13-8-11;1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,7-8H2,1-2H3;3-6,11H,2,7,10H2,1H3.
What are the key properties of 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine?
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine has a molecular weight of 328.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine;2-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 153331969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).