N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H18N2O4 — CID 106152620

IUPACN-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOCC(CCN)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O4/c1-17-7-10(4-5-14)15-13(16)9-2-3-11-12(6-9)19-8-18-11/h2-3,6,10H,4-5,7-8,14H2,1H3,(H,15,16)
InChIKeyALVUGRYJJCOJIS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.51
Rot. Bonds6

About N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide

N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 106152620) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID106152620
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOCC(CCN)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O4/c1-17-7-10(4-5-14)15-13(16)9-2-3-11-12(6-9)19-8-18-11/h2-3,6,10H,4-5,7-8,14H2,1H3,(H,15,16)
InChIKeyALVUGRYJJCOJIS-UHFFFAOYSA-N
XLogP0.51
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114154989
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
N-(4-hydroxy-1-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103799428
6-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106152004
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
4-N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methoxypentane-1,4-diamine
CID 103388237
3-(1,3-benzodioxol-5-yl)-N-(1-methoxypropan-2-yl)benzamide
CID 118785915
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-(4-amino-1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 106152616
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 106152620) is N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide is COCC(CCN)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ALVUGRYJJCOJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-17-7-10(4-5-14)15-13(16)9-2-3-11-12(6-9)19-8-18-11/h2-3,6,10H,4-5,7-8,14H2,1H3,(H,15,16).
What are the key properties of N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 106152620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).