3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine

C16H17N3O2S — CID 133296922

IUPAC3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C16H17N3O2S/c1-12-9-13(19(20)21)10-17-15(12)18-11-16(7-8-16)22-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18)
InChIKeyKLHIXRJFHXPZBQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.04
Rot. Bonds6

About 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine

3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine (PubChem CID 133296922) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
PubChem CID133296922
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C16H17N3O2S/c1-12-9-13(19(20)21)10-17-15(12)18-11-16(7-8-16)22-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18)
InChIKeyKLHIXRJFHXPZBQ-UHFFFAOYSA-N
XLogP4.04
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.04
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

3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 105418908
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine
CID 107268940
3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133380091
3-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
3-nitro-5-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296877
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
3-methyl-5-nitro-N-(2-phenylcyclopropyl)pyridin-2-amine
CID 62476705
3-nitro-4-[(1-phenylsulfanylcyclopropyl)methylamino]benzenesulfonamide
CID 133296883

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine?
The IUPAC name of 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine (CID 133296922) is 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine?
The canonical SMILES for 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine?
The InChIKey is KLHIXRJFHXPZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-9-13(19(20)21)10-17-15(12)18-11-16(7-8-16)22-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11H2,1H3,(H,17,18).
What are the key properties of 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine?
3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine has a molecular weight of 315.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine is sourced from PubChem (CID 133296922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).