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

C17H24N2O2 — CID 62513359

IUPACN-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine
SMILESc1cc2c(cc1N1CCC(CNC3CC3)C1)OCCCO2
InChIInChI=1S/C17H24N2O2/c1-8-20-16-5-4-15(10-17(16)21-9-1)19-7-6-13(12-19)11-18-14-2-3-14/h4-5,10,13-14,18H,1-3,6-9,11-12H2
InChIKeyQGSAWOCIHMIAKA-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.43
Rot. Bonds4

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

N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine (PubChem CID 62513359) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine
PubChem CID62513359
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine
SMILESc1cc2c(cc1N1CCC(CNC3CC3)C1)OCCCO2
InChIInChI=1S/C17H24N2O2/c1-8-20-16-5-4-15(10-17(16)21-9-1)19-7-6-13(12-19)11-18-14-2-3-14/h4-5,10,13-14,18H,1-3,6-9,11-12H2
InChIKeyQGSAWOCIHMIAKA-UHFFFAOYSA-N
XLogP2.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.43
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-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62513713
N-[(1-naphthalen-2-ylpyrrolidin-3-yl)methyl]cyclopropanamine
CID 62513614
N-[[1-(4-iodophenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 55081197
N-[[1-(4-bromo-3-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62513701
N-[[1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 64854781
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79922701
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119624318
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 38442601
2-[3-[(cyclopropylamino)methyl]pyrrolidin-1-yl]-N,N-dimethylaniline
CID 106760054
N-[[1-(2,4-dibromophenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62511468
tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-yl]methyl]carbamate
CID 139523978
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine (CID 62513359) is N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine is c1cc2c(cc1N1CCC(CNC3CC3)C1)OCCCO2.
What is the InChIKey of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine?
The InChIKey is QGSAWOCIHMIAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-8-20-16-5-4-15(10-17(16)21-9-1)19-7-6-13(12-19)11-18-14-2-3-14/h4-5,10,13-14,18H,1-3,6-9,11-12H2.
What are the key properties of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine?
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine has a molecular weight of 288.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62513359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).