N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine

C17H27NO3 — CID 106007539

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
SMILESCC(C)OCCCCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-14(2)19-9-4-3-8-18-13-15-6-7-16-17(12-15)21-11-5-10-20-16/h6-7,12,14,18H,3-5,8-11,13H2,1-2H3
InChIKeyBMWVOIDYSXFHOJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.14
Rot. Bonds8

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine (PubChem CID 106007539) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
PubChem CID106007539
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
SMILESCC(C)OCCCCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-14(2)19-9-4-3-8-18-13-15-6-7-16-17(12-15)21-11-5-10-20-16/h6-7,12,14,18H,3-5,8-11,13H2,1-2H3
InChIKeyBMWVOIDYSXFHOJ-UHFFFAOYSA-N
XLogP3.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207031
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60870690
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106833872
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893
4-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]butan-1-amine
CID 106009810
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine (CID 106007539) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine is CC(C)OCCCCNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine?
The InChIKey is BMWVOIDYSXFHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-14(2)19-9-4-3-8-18-13-15-6-7-16-17(12-15)21-11-5-10-20-16/h6-7,12,14,18H,3-5,8-11,13H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 106007539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).