N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine

C16H21N3O2 — CID 80685838

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H21N3O2/c1-19-12-14(11-18-19)5-6-17-10-13-3-4-15-16(9-13)21-8-2-7-20-15/h3-4,9,11-12,17H,2,5-8,10H2,1H3
InChIKeyOBRMNJQHPNUACS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.91
Rot. Bonds5

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 80685838) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID80685838
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H21N3O2/c1-19-12-14(11-18-19)5-6-17-10-13-3-4-15-16(9-13)21-8-2-7-20-15/h3-4,9,11-12,17H,2,5-8,10H2,1H3
InChIKeyOBRMNJQHPNUACS-UHFFFAOYSA-N
XLogP1.91
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 61211853
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 60527071
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
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)-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine (CID 80685838) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is OBRMNJQHPNUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19-12-14(11-18-19)5-6-17-10-13-3-4-15-16(9-13)21-8-2-7-20-15/h3-4,9,11-12,17H,2,5-8,10H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 287.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 80685838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).