(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine

C11H14N2O4 — CID 171228055

IUPAC(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCCC[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H14N2O4/c1-2-3-8(12)7-4-10-11(17-6-16-10)5-9(7)13(14)15/h4-5,8H,2-3,6,12H2,1H3/t8-/m0/s1
InChIKeyWWBKTCKXUIOUDL-QMMMGPOBSA-N
MW238.24 g/mol
LogP2.12
Rot. Bonds4

About (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine

(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine (PubChem CID 171228055) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
PubChem CID171228055
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
SMILESCCC[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C11H14N2O4/c1-2-3-8(12)7-4-10-11(17-6-16-10)5-9(7)13(14)15/h4-5,8H,2-3,6,12H2,1H3/t8-/m0/s1
InChIKeyWWBKTCKXUIOUDL-QMMMGPOBSA-N
XLogP2.12
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171263598
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
ethyl (3R)-3-amino-2-fluoro-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171242480
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-2-amine
CID 63196388
(2R)-2-amino-3-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]propanoic acid
CID 155487411
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine?
The IUPAC name of (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine (CID 171228055) is (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine.
What is the SMILES notation for (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine?
The canonical SMILES for (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine is CCC[C@H](N)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine?
The InChIKey is WWBKTCKXUIOUDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-3-8(12)7-4-10-11(17-6-16-10)5-9(7)13(14)15/h4-5,8H,2-3,6,12H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine?
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine has a molecular weight of 238.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine is sourced from PubChem (CID 171228055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).