4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride

C13H20ClN3O2 — CID 120908981

IUPAC4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1CN1CC(C)C(N)C1.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-9-5-12(16(17)18)4-3-11(9)7-15-6-10(2)13(14)8-15;/h3-5,10,13H,6-8,14H2,1-2H3;1H
InChIKeySHQSJYFQWQNVEA-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.10
Rot. Bonds3

About 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride

4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120908981) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120908981
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1CN1CC(C)C(N)C1.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-9-5-12(16(17)18)4-3-11(9)7-15-6-10(2)13(14)8-15;/h3-5,10,13H,6-8,14H2,1-2H3;1H
InChIKeySHQSJYFQWQNVEA-UHFFFAOYSA-N
XLogP2.10
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.10
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

1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908869
4-methyl-1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909872
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909144
1-[(2-ethyl-4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909227
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
1-[(2,4-dinitrophenyl)methyl]azetidine-3-carboxylic acid
CID 66221796
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 120908981) is 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride is Cc1cc([N+](=O)[O-])ccc1CN1CC(C)C(N)C1.Cl.
What is the InChIKey of 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is SHQSJYFQWQNVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c1-9-5-12(16(17)18)4-3-11(9)7-15-6-10(2)13(14)8-15;/h3-5,10,13H,6-8,14H2,1-2H3;1H.
What are the key properties of 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 285.78 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120908981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).