N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine

C12H15ClN2O2 — CID 63746985

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCC1CCC1
InChIInChI=1S/C12H15ClN2O2/c13-11-5-2-6-12(15(16)17)10(11)8-14-7-9-3-1-4-9/h2,5-6,9,14H,1,3-4,7-8H2
InChIKeyPLONBHWJYMMMGG-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.14
Rot. Bonds5

About N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine

N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine (PubChem CID 63746985) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
PubChem CID63746985
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCC1CCC1
InChIInChI=1S/C12H15ClN2O2/c13-11-5-2-6-12(15(16)17)10(11)8-14-7-9-3-1-4-9/h2,5-6,9,14H,1,3-4,7-8H2
InChIKeyPLONBHWJYMMMGG-UHFFFAOYSA-N
XLogP3.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.14
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-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038565
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine
CID 46231607
N-[(2,6-dichlorophenyl)methyl]-1-[3-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanamine;hexahydrochloride
CID 90664483
1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65111747
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
[1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine (CID 63746985) is N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine is O=[N+]([O-])c1cccc(Cl)c1CNCC1CCC1.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine?
The InChIKey is PLONBHWJYMMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-11-5-2-6-12(15(16)17)10(11)8-14-7-9-3-1-4-9/h2,5-6,9,14H,1,3-4,7-8H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine?
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine has a molecular weight of 254.72 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine is sourced from PubChem (CID 63746985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).