N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine

C17H17Cl2N3O2 — CID 62705475

IUPACN-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine
SMILESCC[C@H](Nc1nccc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C17H17Cl2N3O2/c1-2-15(10-3-4-10)21-17-16(22(23)24)13(7-8-20-17)12-6-5-11(18)9-14(12)19/h5-10,15H,2-4H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyJDJSZWVVDGRWEV-HNNXBMFYSA-N
MW366.25 g/mol
LogP5.56
Rot. Bonds6

About N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine

N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine (PubChem CID 62705475) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine
PubChem CID62705475
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC NameN-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine
SMILESCC[C@H](Nc1nccc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-])C1CC1
InChIInChI=1S/C17H17Cl2N3O2/c1-2-15(10-3-4-10)21-17-16(22(23)24)13(7-8-20-17)12-6-5-11(18)9-14(12)19/h5-10,15H,2-4H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyJDJSZWVVDGRWEV-HNNXBMFYSA-N
XLogP5.56
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.25
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine?
The IUPAC name of N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine (CID 62705475) is N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine?
The canonical SMILES for N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine is CC[C@H](Nc1nccc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine?
The InChIKey is JDJSZWVVDGRWEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c1-2-15(10-3-4-10)21-17-16(22(23)24)13(7-8-20-17)12-6-5-11(18)9-14(12)19/h5-10,15H,2-4H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine?
N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine has a molecular weight of 366.25 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylpropyl]-4-(2,4-dichlorophenyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 62705475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).