(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine

C12H17N3O2 — CID 81491890

IUPAC(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCc1c(CN2CC[C@H](N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-9-10(3-2-4-12(9)15(16)17)7-14-6-5-11(13)8-14/h2-4,11H,5-8,13H2,1H3/t11-/m0/s1
InChIKeyCGXSYPLMOUIKDM-NSHDSACASA-N
MW235.29 g/mol
LogP1.44
Rot. Bonds3

About (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine

(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine (PubChem CID 81491890) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
PubChem CID81491890
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCc1c(CN2CC[C@H](N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-9-10(3-2-4-12(9)15(16)17)7-14-6-5-11(13)8-14/h2-4,11H,5-8,13H2,1H3/t11-/m0/s1
InChIKeyCGXSYPLMOUIKDM-NSHDSACASA-N
XLogP1.44
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.44
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-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78946105
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 115486068
[1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 107350337

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine (CID 81491890) is (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine is Cc1c(CN2CC[C@H](N)C2)cccc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is CGXSYPLMOUIKDM-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-10(3-2-4-12(9)15(16)17)7-14-6-5-11(13)8-14/h2-4,11H,5-8,13H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 81491890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).