[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine

C13H15N3O2 — CID 66410135

IUPAC[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
SMILESCc1c(Cn2cccc2CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2/c1-10-11(4-2-6-13(10)16(17)18)9-15-7-3-5-12(15)8-14/h2-7H,8-9,14H2,1H3
InChIKeyJJPYLCUJQZZFMA-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.21
Rot. Bonds4

About [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine

[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine (PubChem CID 66410135) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
PubChem CID66410135
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
SMILESCc1c(Cn2cccc2CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2/c1-10-11(4-2-6-13(10)16(17)18)9-15-7-3-5-12(15)8-14/h2-7H,8-9,14H2,1H3
InChIKeyJJPYLCUJQZZFMA-UHFFFAOYSA-N
XLogP2.21
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.21
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

N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66401344
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
CID 103113413
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
CID 103546328
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
(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-[(2,3-dichlorophenyl)methyl]pyrrol-2-yl]methanamine
CID 107307260

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
The IUPAC name of [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine (CID 66410135) is [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine.
What is the SMILES notation for [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
The canonical SMILES for [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine is Cc1c(Cn2cccc2CN)cccc1[N+](=O)[O-].
What is the InChIKey of [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
The InChIKey is JJPYLCUJQZZFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10-11(4-2-6-13(10)16(17)18)9-15-7-3-5-12(15)8-14/h2-7H,8-9,14H2,1H3.
What are the key properties of [1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine?
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine has a molecular weight of 245.28 g/mol, XLogP of 2.21, 4 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]pyrrol-2-yl]methanamine is sourced from PubChem (CID 66410135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).