1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine

C16H19N3O2 — CID 103184744

IUPAC1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine
SMILESCc1cnc(CC(N)Cc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-11-10-18-15(12(2)16(11)19(20)21)9-14(17)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9,17H2,1-2H3
InChIKeyQWHKLDAQUNGCCW-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.72
Rot. Bonds5

About 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine

1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine (PubChem CID 103184744) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine
PubChem CID103184744
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine
SMILESCc1cnc(CC(N)Cc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-11-10-18-15(12(2)16(11)19(20)21)9-14(17)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9,17H2,1-2H3
InChIKeyQWHKLDAQUNGCCW-UHFFFAOYSA-N
XLogP2.72
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.72
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

1-(3,5-dimethyl-4-nitro-2-pyridinyl)pentan-3-amine
CID 103186135
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]phenol
CID 103182105
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
CID 103182535
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721221
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine?
The IUPAC name of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine (CID 103184744) is 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine?
The canonical SMILES for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine is Cc1cnc(CC(N)Cc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine?
The InChIKey is QWHKLDAQUNGCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-10-18-15(12(2)16(11)19(20)21)9-14(17)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9,17H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine?
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine has a molecular weight of 285.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine is sourced from PubChem (CID 103184744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).