N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine

C16H17N3O2 — CID 63283095

IUPACN-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine
SMILESCc1ccc(Nc2ccc3c(c2)CCCN3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-11-4-5-14(10-16(11)19(20)21)18-13-6-7-15-12(9-13)3-2-8-17-15/h4-7,9-10,17-18H,2-3,8H2,1H3
InChIKeyBSHFCYJLLVUNQN-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.00
Rot. Bonds3

About N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine

N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine (PubChem CID 63283095) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine
PubChem CID63283095
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine
SMILESCc1ccc(Nc2ccc3c(c2)CCCN3)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-11-4-5-14(10-16(11)19(20)21)18-13-6-7-15-12(9-13)3-2-8-17-15/h4-7,9-10,17-18H,2-3,8H2,1H3
InChIKeyBSHFCYJLLVUNQN-UHFFFAOYSA-N
XLogP4.00
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'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-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine (CID 63283095) is N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine is Cc1ccc(Nc2ccc3c(c2)CCCN3)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?
The InChIKey is BSHFCYJLLVUNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-4-5-14(10-16(11)19(20)21)18-13-6-7-15-12(9-13)3-2-8-17-15/h4-7,9-10,17-18H,2-3,8H2,1H3.
What are the key properties of N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine?
N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine has a molecular weight of 283.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-1,2,3,4-tetrahydroquinolin-6-amine is sourced from PubChem (CID 63283095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).