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

C15H18N2O2 — CID 66399349

IUPACN-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCn1ccc(CNc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C15H18N2O2/c1-17-6-5-12(11-17)10-16-13-3-4-14-15(9-13)19-8-2-7-18-14/h3-6,9,11,16H,2,7-8,10H2,1H3
InChIKeyZOUWIDGNVWQSQN-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.80
Rot. Bonds3

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

N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 66399349) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID66399349
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCn1ccc(CNc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C15H18N2O2/c1-17-6-5-12(11-17)10-16-13-3-4-14-15(9-13)19-8-2-7-18-14/h3-6,9,11,16H,2,7-8,10H2,1H3
InChIKeyZOUWIDGNVWQSQN-UHFFFAOYSA-N
XLogP2.80
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876641
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 91641615
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43644780
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399139
N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399550

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 66399349) is N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Cn1ccc(CNc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is ZOUWIDGNVWQSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-17-6-5-12(11-17)10-16-13-3-4-14-15(9-13)19-8-2-7-18-14/h3-6,9,11,16H,2,7-8,10H2,1H3.
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 258.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 66399349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).