1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine

C12H16ClN3O2 — CID 103577236

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1N
InChIInChI=1S/C12H16ClN3O2/c1-8-5-15(7-11(8)14)6-9-2-3-10(13)4-12(9)16(17)18/h2-4,8,11H,5-7,14H2,1H3
InChIKeyBOSMMSNOQHMMPM-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.03
Rot. Bonds3

About 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine

1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine (PubChem CID 103577236) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
PubChem CID103577236
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1N
InChIInChI=1S/C12H16ClN3O2/c1-8-5-15(7-11(8)14)6-9-2-3-10(13)4-12(9)16(17)18/h2-4,8,11H,5-7,14H2,1H3
InChIKeyBOSMMSNOQHMMPM-UHFFFAOYSA-N
XLogP2.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.03
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-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908981
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491023
4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 120909313
2-[(4-chloro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 55035798
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine (CID 103577236) is 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine is CC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1N.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine?
The InChIKey is BOSMMSNOQHMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-5-15(7-11(8)14)6-9-2-3-10(13)4-12(9)16(17)18/h2-4,8,11H,5-7,14H2,1H3.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine?
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine has a molecular weight of 269.73 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 103577236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).