4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol

C14H17N3O3 — CID 115658317

IUPAC4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol
SMILESCC(O)CCN(C)c1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-10(18)7-9-16(2)13-6-5-12-11(4-3-8-15-12)14(13)17(19)20/h3-6,8,10,18H,7,9H2,1-2H3
InChIKeyPVHKJUJPCCEKQA-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.35
Rot. Bonds5

About 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol

4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol (PubChem CID 115658317) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol.

Molecular Properties

Compound Name4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol
PubChem CID115658317
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol
SMILESCC(O)CCN(C)c1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-10(18)7-9-16(2)13-6-5-12-11(4-3-8-15-12)14(13)17(19)20/h3-6,8,10,18H,7,9H2,1-2H3
InChIKeyPVHKJUJPCCEKQA-UHFFFAOYSA-N
XLogP2.35
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.35
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

2-[methyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 43809826
3-[(5-nitroquinolin-6-yl)-propan-2-ylamino]propan-1-ol
CID 61146074
(2R)-1-N-methyl-2-N-(5-nitroquinolin-6-yl)-1-N-phenylpropane-1,2-diamine
CID 97019806
5-nitroquinolin-6-ol
CID 3997706
2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 60840026
5,6-dinitroquinoline
CID 119087514
6-(1-chloropropan-2-ylsulfanyl)-5-nitroquinoline
CID 113373866
2-(5-nitroquinolin-6-yl)sulfanylpropanoic acid
CID 43809945
6-iodo-5-nitroquinoline
CID 119093453
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
CID 115658302
5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine
CID 104854563
4-[methyl(quinolin-4-ylmethyl)amino]butan-2-ol
CID 115883104

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol?
The IUPAC name of 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol (CID 115658317) is 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol.
What is the SMILES notation for 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol?
The canonical SMILES for 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol is CC(O)CCN(C)c1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol?
The InChIKey is PVHKJUJPCCEKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(18)7-9-16(2)13-6-5-12-11(4-3-8-15-12)14(13)17(19)20/h3-6,8,10,18H,7,9H2,1-2H3.
What are the key properties of 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol?
4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol has a molecular weight of 275.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(5-nitroquinolin-6-yl)amino]butan-2-ol is sourced from PubChem (CID 115658317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).