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

C15H22N2O2 — CID 115243960

IUPACN-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCN(CC1(CN)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22N2O2/c1-17(11-15(10-16)5-6-15)12-3-4-13-14(9-12)19-8-2-7-18-13/h3-4,9H,2,5-8,10-11,16H2,1H3
InChIKeyZJRRORWXYADTQW-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.02
Rot. Bonds4

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

N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 115243960) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID115243960
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC NameN-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCN(CC1(CN)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22N2O2/c1-17(11-15(10-16)5-6-15)12-3-4-13-14(9-12)19-8-2-7-18-13/h3-4,9H,2,5-8,10-11,16H2,1H3
InChIKeyZJRRORWXYADTQW-UHFFFAOYSA-N
XLogP2.02
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.02
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-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115256490
N-[[1-(aminomethyl)cyclopentyl]methyl]-N,4-dimethylaniline
CID 62259755
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
N-[[1-(aminomethyl)cyclobutyl]methyl]-N-methylnaphthalen-2-amine
CID 115245752
N-[[1-(aminomethyl)cyclobutyl]methyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115245672
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-tert-butyl-N-methylaniline
CID 115243941
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131746
N-[[1-(aminomethyl)cyclobutyl]methyl]-N,6-dimethylnaphthalen-2-amine
CID 115245749
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
N-[[1-(aminomethyl)cyclohexyl]methyl]-4-methoxy-N-methylaniline
CID 62261141
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
CID 115243951

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 115243960) is N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CN(CC1(CN)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is ZJRRORWXYADTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17(11-15(10-16)5-6-15)12-3-4-13-14(9-12)19-8-2-7-18-13/h3-4,9H,2,5-8,10-11,16H2,1H3.
What are the key properties of N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 262.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 115243960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).