N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine

C42H45N9O6 — CID 139195563

IUPACN-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1.Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1.Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/3C14H15N3O2/c3*1-10-3-5-12(6-4-10)11(2)16-14-8-7-13(9-15-14)17(18)19/h3*3-9,11H,1-2H3,(H,15,16)/t3*11-/m000/s1
InChIKeyHQEMWHOTROPAGH-AYIDMBKPSA-N
MW771.88 g/mol
LogP10.41
Rot. Bonds12

About N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine

N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 139195563) has the molecular formula C42H45N9O6 and a molecular weight of 771.88 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID139195563
Molecular FormulaC42H45N9O6
Molecular Weight771.88 g/mol
Exact Mass771.35
IUPAC NameN-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1.Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1.Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/3C14H15N3O2/c3*1-10-3-5-12(6-4-10)11(2)16-14-8-7-13(9-15-14)17(18)19/h3*3-9,11H,1-2H3,(H,15,16)/t3*11-/m000/s1
InChIKeyHQEMWHOTROPAGH-AYIDMBKPSA-N
XLogP10.41
TPSA204.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 510.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine (CID 139195563) is N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine is Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1.Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1.Cc1ccc([C@H](C)Nc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is HQEMWHOTROPAGH-AYIDMBKPSA-N. The full InChI is InChI=1S/3C14H15N3O2/c3*1-10-3-5-12(6-4-10)11(2)16-14-8-7-13(9-15-14)17(18)19/h3*3-9,11H,1-2H3,(H,15,16)/t3*11-/m000/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine?
N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 771.88 g/mol, XLogP of 10.41, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 139195563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).