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

C14H21N3O2 — CID 115486068

IUPAC[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
SMILESCc1c(CN2CC(CN)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-6-12(7-15)8-16(10)9-13-4-3-5-14(11(13)2)17(18)19/h3-5,10,12H,6-9,15H2,1-2H3
InChIKeyXKQVDTAEAZGAMI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.07
Rot. Bonds4

About [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine

[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine (PubChem CID 115486068) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
PubChem CID115486068
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
SMILESCc1c(CN2CC(CN)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-6-12(7-15)8-16(10)9-13-4-3-5-14(11(13)2)17(18)19/h3-5,10,12H,6-9,15H2,1-2H3
InChIKeyXKQVDTAEAZGAMI-UHFFFAOYSA-N
XLogP2.07
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.07
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

(3R,6S)-6-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
CID 95302032
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
CID 115486193
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 114382210
1-cyclopropyl-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 103114661
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitroaniline
CID 107350860
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
CID 114048666
[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine
CID 80505308
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine (CID 115486068) is [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine is Cc1c(CN2CC(CN)CC2C)cccc1[N+](=O)[O-].
What is the InChIKey of [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine?
The InChIKey is XKQVDTAEAZGAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-6-12(7-15)8-16(10)9-13-4-3-5-14(11(13)2)17(18)19/h3-5,10,12H,6-9,15H2,1-2H3.
What are the key properties of [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine?
[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine has a molecular weight of 263.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 115486068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).