N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride

C9H14ClN3O2 — CID 163342723

IUPACN-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
SMILESCC(C)CNc1ncccc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H13N3O2.ClH/c1-7(2)6-11-9-8(12(13)14)4-3-5-10-9;/h3-5,7H,6H2,1-2H3,(H,10,11);1H
InChIKeyLBUBUJNTOBVMSP-UHFFFAOYSA-N
MW231.68 g/mol
LogP2.48
Rot. Bonds4

About N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride

N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride (PubChem CID 163342723) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
PubChem CID163342723
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC NameN-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
SMILESCC(C)CNc1ncccc1[N+](=O)[O-].Cl
InChIInChI=1S/C9H13N3O2.ClH/c1-7(2)6-11-9-8(12(13)14)4-3-5-10-9;/h3-5,7H,6H2,1-2H3,(H,10,11);1H
InChIKeyLBUBUJNTOBVMSP-UHFFFAOYSA-N
XLogP2.48
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
3-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899365
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256
4-[1-hydroxy-2-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 11608792
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
N-methyl-3-nitropyridin-2-amine
CID 556349
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
N'-ethyl-N-(3-nitro-2-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 133275460

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride?
The IUPAC name of N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride (CID 163342723) is N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride.
What is the SMILES notation for N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride?
The canonical SMILES for N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride is CC(C)CNc1ncccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride?
The InChIKey is LBUBUJNTOBVMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.ClH/c1-7(2)6-11-9-8(12(13)14)4-3-5-10-9;/h3-5,7H,6H2,1-2H3,(H,10,11);1H.
What are the key properties of N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride?
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride is sourced from PubChem (CID 163342723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).