1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol

C12H21ClN4O3 — CID 14621580

IUPAC1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESCC(C)(Cl)C(C)(C)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H21ClN4O3/c1-11(2,13)12(3,4)15-7-9(18)8-16-6-5-14-10(16)17(19)20/h5-6,9,15,18H,7-8H2,1-4H3
InChIKeyQGMKRJCXNANVBZ-UHFFFAOYSA-N
MW304.78 g/mol
LogP1.54
Rot. Bonds7

About 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol

1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 14621580) has the molecular formula C12H21ClN4O3 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID14621580
Molecular FormulaC12H21ClN4O3
Molecular Weight304.78 g/mol
Exact Mass304.13
IUPAC Name1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESCC(C)(Cl)C(C)(C)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H21ClN4O3/c1-11(2,13)12(3,4)15-7-9(18)8-16-6-5-14-10(16)17(19)20/h5-6,9,15,18H,7-8H2,1-4H3
InChIKeyQGMKRJCXNANVBZ-UHFFFAOYSA-N
XLogP1.54
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 14621580) is 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol is CC(C)(Cl)C(C)(C)NCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is QGMKRJCXNANVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O3/c1-11(2,13)12(3,4)15-7-9(18)8-16-6-5-14-10(16)17(19)20/h5-6,9,15,18H,7-8H2,1-4H3.
What are the key properties of 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol?
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 304.78 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 14621580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).