2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine

C18H27NO2 — CID 79341702

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
SMILESCCC(=Cc1ccc2c(c1)OCCCO2)CNCC(C)C
InChIInChI=1S/C18H27NO2/c1-4-15(13-19-12-14(2)3)10-16-6-7-17-18(11-16)21-9-5-8-20-17/h6-7,10-11,14,19H,4-5,8-9,12-13H2,1-3H3
InChIKeyBYTSRPLYQZBHDQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.89
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine (PubChem CID 79341702) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
PubChem CID79341702
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
SMILESCCC(=Cc1ccc2c(c1)OCCCO2)CNCC(C)C
InChIInChI=1S/C18H27NO2/c1-4-15(13-19-12-14(2)3)10-16-6-7-17-18(11-16)21-9-5-8-20-17/h6-7,10-11,14,19H,4-5,8-9,12-13H2,1-3H3
InChIKeyBYTSRPLYQZBHDQ-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79342677
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79329371
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339071
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine
CID 79342430
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
2-[(3-methoxyphenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79339218
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 79329965
2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79330384
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine (CID 79341702) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine is CCC(=Cc1ccc2c(c1)OCCCO2)CNCC(C)C.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is BYTSRPLYQZBHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-15(13-19-12-14(2)3)10-16-6-7-17-18(11-16)21-9-5-8-20-17/h6-7,10-11,14,19H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 79341702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).