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

C13H18ClN3O2 — CID 120771340

IUPAC[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O2/c1-13(8-15)4-5-16(9-13)7-10-6-11(14)2-3-12(10)17(18)19/h2-3,6H,4-5,7-9,15H2,1H3
InChIKeyWCWSMWGYBBHWRQ-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.42
Rot. Bonds4

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

[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120771340) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120771340
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O2/c1-13(8-15)4-5-16(9-13)7-10-6-11(14)2-3-12(10)17(18)19/h2-3,6H,4-5,7-9,15H2,1H3
InChIKeyWCWSMWGYBBHWRQ-UHFFFAOYSA-N
XLogP2.42
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.42
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-4-ol
CID 80701975
[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781196
1-[(5-chloro-2-nitrophenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305464
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771938
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
[1-[(2-chloro-5-methoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120967312

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120771340) is [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is WCWSMWGYBBHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-13(8-15)4-5-16(9-13)7-10-6-11(14)2-3-12(10)17(18)19/h2-3,6H,4-5,7-9,15H2,1H3.
What are the key properties of [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 283.76 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120771340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).