N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine

C14H20N2O2 — CID 163928777

IUPACN-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine
SMILESCCCC(NCC1CN1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O2/c1-2-3-12(16-8-11-7-15-11)10-4-5-13-14(6-10)18-9-17-13/h4-6,11-12,15-16H,2-3,7-9H2,1H3
InChIKeyRGWCXRMJDZNBCB-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.82
Rot. Bonds6

About N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine

N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 163928777) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound NameN-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID163928777
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine
SMILESCCCC(NCC1CN1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O2/c1-2-3-12(16-8-11-7-15-11)10-4-5-13-14(6-10)18-9-17-13/h4-6,11-12,15-16H,2-3,7-9H2,1H3
InChIKeyRGWCXRMJDZNBCB-UHFFFAOYSA-N
XLogP1.82
TPSA52.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
1-(1,3-benzodioxol-5-yl)-N-ethyl-N'-methyl-N'-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 63880282
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715

Frequently Asked Questions

What is the IUPAC name of N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine (CID 163928777) is N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine is CCCC(NCC1CN1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is RGWCXRMJDZNBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-3-12(16-8-11-7-15-11)10-4-5-13-14(6-10)18-9-17-13/h4-6,11-12,15-16H,2-3,7-9H2,1H3.
What are the key properties of N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine?
N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 248.33 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aziridin-2-ylmethyl)-1-(1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 163928777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).