N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C15H19N3O2 — CID 43644780

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCc1n[nH]c(C)c1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19N3O2/c1-10-13(11(2)18-17-10)9-16-12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyAXNXBPQCKHXGGW-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.80
Rot. Bonds3

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43644780) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43644780
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCc1n[nH]c(C)c1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19N3O2/c1-10-13(11(2)18-17-10)9-16-12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyAXNXBPQCKHXGGW-UHFFFAOYSA-N
XLogP2.80
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylaniline
CID 43644963
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66399349
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43644891
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547184
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 43644801
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43644780) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Cc1n[nH]c(C)c1CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is AXNXBPQCKHXGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-13(11(2)18-17-10)9-16-12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 273.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43644780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).