1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine

C16H19N3O2 — CID 103113413

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
SMILESCc1c(Cn2ccc3c2CCCC3N)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-11-12(4-2-6-15(11)19(20)21)10-18-9-8-13-14(17)5-3-7-16(13)18/h2,4,6,8-9,14H,3,5,7,10,17H2,1H3
InChIKeyQTKGKWLKTQGZCY-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.09
Rot. Bonds3

About 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine

1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine (PubChem CID 103113413) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
PubChem CID103113413
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
SMILESCc1c(Cn2ccc3c2CCCC3N)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-11-12(4-2-6-15(11)19(20)21)10-18-9-8-13-14(17)5-3-7-16(13)18/h2,4,6,8-9,14H,3,5,7,10,17H2,1H3
InChIKeyQTKGKWLKTQGZCY-UHFFFAOYSA-N
XLogP3.09
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.09
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

(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83209477
2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83210971
(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
1-[(2,4-dimethoxyphenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
CID 63362626
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
1-[(2-ethylphenyl)methyl]-4,5,6,7-tetrahydroindol-4-ol
CID 64693312
N-[[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 63847296
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine (CID 103113413) is 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine is Cc1c(Cn2ccc3c2CCCC3N)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine?
The InChIKey is QTKGKWLKTQGZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-12(4-2-6-15(11)19(20)21)10-18-9-8-13-14(17)5-3-7-16(13)18/h2,4,6,8-9,14H,3,5,7,10,17H2,1H3.
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine?
1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine has a molecular weight of 285.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine is sourced from PubChem (CID 103113413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).