1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine

C15H17N3O2 — CID 66161878

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine
SMILESc1cc2c(cc1CNCc1cncn1C1CC1)OCO2
InChIInChI=1S/C15H17N3O2/c1-4-14-15(20-10-19-14)5-11(1)6-16-7-13-8-17-9-18(13)12-2-3-12/h1,4-5,8-9,12,16H,2-3,6-7,10H2
InChIKeyCEOBAYGCGCPZDR-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.24
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine (PubChem CID 66161878) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine
PubChem CID66161878
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine
SMILESc1cc2c(cc1CNCc1cncn1C1CC1)OCO2
InChIInChI=1S/C15H17N3O2/c1-4-14-15(20-10-19-14)5-11(1)6-16-7-13-8-17-9-18(13)12-2-3-12/h1,4-5,8-9,12,16H,2-3,6-7,10H2
InChIKeyCEOBAYGCGCPZDR-UHFFFAOYSA-N
XLogP2.24
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]ethanamine
CID 66162904
N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 66162946
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 102535994
1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride
CID 18670780
N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 114126843
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine
CID 66140786
N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine
CID 66140006
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine (CID 66161878) is 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine is c1cc2c(cc1CNCc1cncn1C1CC1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine?
The InChIKey is CEOBAYGCGCPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-4-14-15(20-10-19-14)5-11(1)6-16-7-13-8-17-9-18(13)12-2-3-12/h1,4-5,8-9,12,16H,2-3,6-7,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine has a molecular weight of 271.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 66161878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).