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

C14H19NO2 — CID 60870105

IUPAC1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
SMILESc1cc2c(cc1CNCC1CC1)OCCCO2
InChIInChI=1S/C14H19NO2/c1-6-16-13-5-4-12(8-14(13)17-7-1)10-15-9-11-2-3-11/h4-5,8,11,15H,1-3,6-7,9-10H2
InChIKeyNGIRLQSNOBRSFT-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.35
Rot. Bonds4

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

1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine (PubChem CID 60870105) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
PubChem CID60870105
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
SMILESc1cc2c(cc1CNCC1CC1)OCCCO2
InChIInChI=1S/C14H19NO2/c1-6-16-13-5-4-12(8-14(13)17-7-1)10-15-9-11-2-3-11/h4-5,8,11,15H,1-3,6-7,9-10H2
InChIKeyNGIRLQSNOBRSFT-UHFFFAOYSA-N
XLogP2.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60870505
3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214038
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine?
The IUPAC name of 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine (CID 60870105) is 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine.
What is the SMILES notation for 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine?
The canonical SMILES for 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine is c1cc2c(cc1CNCC1CC1)OCCCO2.
What is the InChIKey of 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine?
The InChIKey is NGIRLQSNOBRSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-6-16-13-5-4-12(8-14(13)17-7-1)10-15-9-11-2-3-11/h4-5,8,11,15H,1-3,6-7,9-10H2.
What are the key properties of 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine?
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine has a molecular weight of 233.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine is sourced from PubChem (CID 60870105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).