N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine

C14H16N4O2 — CID 133279684

IUPACN-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
SMILESCN(C)c1cccc(CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-17(2)12-6-3-5-11(9-12)10-16-14-13(18(19)20)7-4-8-15-14/h3-9H,10H2,1-2H3,(H,15,16)
InChIKeyLHPBDFXMGXRJPI-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.67
Rot. Bonds5

About N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine

N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine (PubChem CID 133279684) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
PubChem CID133279684
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
SMILESCN(C)c1cccc(CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-17(2)12-6-3-5-11(9-12)10-16-14-13(18(19)20)7-4-8-15-14/h3-9H,10H2,1-2H3,(H,15,16)
InChIKeyLHPBDFXMGXRJPI-UHFFFAOYSA-N
XLogP2.67
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.67
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-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
CID 32884362
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 47982157
morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone
CID 47078580
3-N,3-N-dimethyl-1-N-[(4-methyl-3-nitrophenyl)methyl]benzene-1,3-diamine
CID 115376044
N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
CID 9250600
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111440

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine (CID 133279684) is N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine is CN(C)c1cccc(CNc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine?
The InChIKey is LHPBDFXMGXRJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17(2)12-6-3-5-11(9-12)10-16-14-13(18(19)20)7-4-8-15-14/h3-9H,10H2,1-2H3,(H,15,16).
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine?
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine has a molecular weight of 272.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133279684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).