3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine

C13H23N5O3 — CID 18156199

IUPAC3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine
SMILESCC(C)C(CNc1c([N+](=O)[O-])ncn1C)N1CCOCC1
InChIInChI=1S/C13H23N5O3/c1-10(2)11(17-4-6-21-7-5-17)8-14-12-13(18(19)20)15-9-16(12)3/h9-11,14H,4-8H2,1-3H3
InChIKeyAXFBENAJYNCFTG-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.10
Rot. Bonds6

About 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine

3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine (PubChem CID 18156199) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine
PubChem CID18156199
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine
SMILESCC(C)C(CNc1c([N+](=O)[O-])ncn1C)N1CCOCC1
InChIInChI=1S/C13H23N5O3/c1-10(2)11(17-4-6-21-7-5-17)8-14-12-13(18(19)20)15-9-16(12)3/h9-11,14H,4-8H2,1-3H3
InChIKeyAXFBENAJYNCFTG-UHFFFAOYSA-N
XLogP1.10
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
CID 31657542
3-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]-5-nitroimidazol-4-amine
CID 36724460
3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 42943744
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-5-nitropyridin-2-amine
CID 94825522
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 18095502
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 32878153
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
CID 63120938
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095511
1,3-dimethyl-N-[(2R)-2-morpholin-4-ylpropyl]-4-nitropyrazol-5-amine
CID 94190299

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine (CID 18156199) is 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine is CC(C)C(CNc1c([N+](=O)[O-])ncn1C)N1CCOCC1.
What is the InChIKey of 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine?
The InChIKey is AXFBENAJYNCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-10(2)11(17-4-6-21-7-5-17)8-14-12-13(18(19)20)15-9-16(12)3/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine?
3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine has a molecular weight of 297.36 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 18156199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).