1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine

C13H17ClN2O2 — CID 103735815

IUPAC1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
SMILESCC1(CNCc2cc(Cl)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17ClN2O2/c1-13(5-2-6-13)9-15-8-10-7-11(14)3-4-12(10)16(17)18/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyXNCQDKJMNMCCCR-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.53
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine

1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine (PubChem CID 103735815) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
PubChem CID103735815
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
SMILESCC1(CNCc2cc(Cl)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17ClN2O2/c1-13(5-2-6-13)9-15-8-10-7-11(14)3-4-12(10)16(17)18/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyXNCQDKJMNMCCCR-UHFFFAOYSA-N
XLogP3.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(1-methylcyclobutyl)methyl]-1-(2-nitrophenyl)methanamine
CID 103735801
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
1-(2-bromo-5-chlorophenyl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 114094772
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine (CID 103735815) is 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine is CC1(CNCc2cc(Cl)ccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine?
The InChIKey is XNCQDKJMNMCCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(5-2-6-13)9-15-8-10-7-11(14)3-4-12(10)16(17)18/h3-4,7,15H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine?
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine has a molecular weight of 268.74 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine is sourced from PubChem (CID 103735815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).