N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine

C16H17N5O2 — CID 42885153

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])cn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N5O2/c1-10(2)15(16-18-12-5-3-4-6-13(12)19-16)20-14-8-7-11(9-17-14)21(22)23/h3-10,15H,1-2H3,(H,17,20)(H,18,19)
InChIKeyLIFQWXYNQHWEGD-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.68
Rot. Bonds5

About N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine (PubChem CID 42885153) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine
PubChem CID42885153
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])cn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H17N5O2/c1-10(2)15(16-18-12-5-3-4-6-13(12)19-16)20-14-8-7-11(9-17-14)21(22)23/h3-10,15H,1-2H3,(H,17,20)(H,18,19)
InChIKeyLIFQWXYNQHWEGD-UHFFFAOYSA-N
XLogP3.68
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-methyl-1-phenylpropyl)-5-nitropyridin-2-amine
CID 16962694
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 25491273
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-tert-butylpyrimidin-4-amine
CID 133345327
N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline
CID 133448302
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55939663
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133426443
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
N-[(1S)-1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 7230667

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine (CID 42885153) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine is CC(C)C(Nc1ccc([N+](=O)[O-])cn1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine?
The InChIKey is LIFQWXYNQHWEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10(2)15(16-18-12-5-3-4-6-13(12)19-16)20-14-8-7-11(9-17-14)21(22)23/h3-10,15H,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine?
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine has a molecular weight of 311.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 42885153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).