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

C13H23N5O3 — CID 25406868

IUPAC3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine
SMILESCC(C)[C@@H](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/t11-/m1/s1
InChIKeyAXFBENAJYNCFTG-LLVKDONJSA-N
MW297.36 g/mol
LogP1.10
Rot. Bonds6

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

3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine (PubChem CID 25406868) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine
PubChem CID25406868
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine
SMILESCC(C)[C@@H](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/t11-/m1/s1
InChIKeyAXFBENAJYNCFTG-LLVKDONJSA-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

4-(1-methyl-4-nitro-1H-imidazol-5-yl)morpholine
CID 2810953
(2-Ethoxy-ethyl)-[2-methyl-2-(4-nitro-imidazol-1-yl)-propyl]-amine
CID 68462404
2-(4-nitroimidazol-1-yl)-N-(oxan-4-ylmethyl)propan-1-amine
CID 68472132
4-(1-Methyl-5-nitro-1H-imidazol-4-yl)morpholine
CID 433034
3-methyl-N-(3-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
CID 3629016
2-[(3-Methyl-5-nitroimidazol-4-yl)amino]butan-1-ol
CID 4859371
3-methyl-N-(3-methylbutan-2-yl)-5-nitroimidazol-4-amine
CID 17397848
2,6-Dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)morpholine
CID 18094975
3-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitroimidazol-4-amine
CID 18095404
3-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitroimidazol-4-amine
CID 18095444
N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 18095502
N-(3-methyl-5-nitroimidazol-4-yl)-1-propylpiperidin-4-amine
CID 18095690

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine (CID 25406868) is 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine is CC(C)[C@@H](CNc1c([N+](=O)[O-])ncn1C)N1CCOCC1.
What is the InChIKey of 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine?
The InChIKey is AXFBENAJYNCFTG-LLVKDONJSA-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/t11-/m1/s1.
What are the key properties of 3-methyl-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(2S)-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-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 25406868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).