N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine

C12H15ClN2O3 — CID 82725055

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O3/c1-8-11(4-5-18-8)14-7-9-2-3-10(13)12(6-9)15(16)17/h2-3,6,8,11,14H,4-5,7H2,1H3
InChIKeyTYGHUQLJJWAPAJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.52
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine

N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine (PubChem CID 82725055) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
PubChem CID82725055
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O3/c1-8-11(4-5-18-8)14-7-9-2-3-10(13)12(6-9)15(16)17/h2-3,6,8,11,14H,4-5,7H2,1H3
InChIKeyTYGHUQLJJWAPAJ-UHFFFAOYSA-N
XLogP2.52
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.52
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

N-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103864509
(2R,3R)-N-[(4-chlorophenyl)methyl]-2-methyloxolan-3-amine
CID 97358120
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701466
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702417
N-[(4-ethylphenyl)methyl]-2-methyloxolan-3-amine
CID 115337185
2-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolan-3-amine
CID 115336489
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
N-[(4-chloro-3-nitrophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 78942716
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine (CID 82725055) is N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine is CC1OCCC1NCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine?
The InChIKey is TYGHUQLJJWAPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-11(4-5-18-8)14-7-9-2-3-10(13)12(6-9)15(16)17/h2-3,6,8,11,14H,4-5,7H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine has a molecular weight of 270.72 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine is sourced from PubChem (CID 82725055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).