3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine

C12H17N3O3 — CID 114106325

IUPAC3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1CCOC1C
InChIInChI=1S/C12H17N3O3/c1-8-5-11(15(16)17)7-14-12(8)13-6-10-3-4-18-9(10)2/h5,7,9-10H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyJXBCTCKQEKQLIX-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.14
Rot. Bonds4

About 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine

3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 114106325) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine
PubChem CID114106325
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1CCOC1C
InChIInChI=1S/C12H17N3O3/c1-8-5-11(15(16)17)7-14-12(8)13-6-10-3-4-18-9(10)2/h5,7,9-10H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyJXBCTCKQEKQLIX-UHFFFAOYSA-N
XLogP2.14
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.14
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

N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
5-methyl-N-[(2-methyloxolan-3-yl)methyl]-4-nitropyridin-2-amine
CID 114106282
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitropyridin-2-amine
CID 62476863
3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
1-cyclopropyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115301466
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyridin-2-amine
CID 115886021
N-(2-cyclopropyloxan-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 133473587
3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
CID 114794444
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
3-methyl-N-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-5-nitropyridin-2-amine
CID 133417515
3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine (CID 114106325) is 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCC1CCOC1C.
What is the InChIKey of 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is JXBCTCKQEKQLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-5-11(15(16)17)7-14-12(8)13-6-10-3-4-18-9(10)2/h5,7,9-10H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine?
3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 251.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-methyloxolan-3-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 114106325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).