1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine

C15H15ClN2O3 — CID 61032203

IUPAC1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O3/c1-10-13(18(19)20)6-4-7-14(10)21-15-8-3-5-12(16)11(15)9-17-2/h3-8,17H,9H2,1-2H3
InChIKeyXHVAPKMCDJQKHQ-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.07
Rot. Bonds5

About 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine

1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine (PubChem CID 61032203) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
PubChem CID61032203
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1c(Cl)cccc1Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O3/c1-10-13(18(19)20)6-4-7-14(10)21-15-8-3-5-12(16)11(15)9-17-2/h3-8,17H,9H2,1-2H3
InChIKeyXHVAPKMCDJQKHQ-UHFFFAOYSA-N
XLogP4.07
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.07
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-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 104815836
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
1-chloro-2-methyl-3-nitrobenzene
CID 6740
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
1-[5-[(2-chloro-6-nitrophenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 79781811
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 107717664
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
[2-chloro-6-[(2-methyl-3-nitrophenyl)methoxy]phenyl]methanamine
CID 114318299
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine (CID 61032203) is 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine is CNCc1c(Cl)cccc1Oc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is XHVAPKMCDJQKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-13(18(19)20)6-4-7-14(10)21-15-8-3-5-12(16)11(15)9-17-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine?
1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 306.75 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 61032203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).