1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine

C14H13ClN2O3 — CID 63991383

IUPAC1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Oc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-16-9-10-3-2-4-12(7-10)20-14-8-11(17(18)19)5-6-13(14)15/h2-8,16H,9H2,1H3
InChIKeyYUIFTYQGSPWJRS-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.76
Rot. Bonds5

About 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine

1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine (PubChem CID 63991383) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
PubChem CID63991383
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Oc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-16-9-10-3-2-4-12(7-10)20-14-8-11(17(18)19)5-6-13(14)15/h2-8,16H,9H2,1H3
InChIKeyYUIFTYQGSPWJRS-UHFFFAOYSA-N
XLogP3.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.76
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-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633241
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-[3-(2,5-difluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63941746
N-methyl-1-[3-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanamine
CID 106486385
1-[3-(4-methoxy-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 103201891
1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene
CID 106530691
1-[3-(3-fluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63942917
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine (CID 63991383) is 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine is CNCc1cccc(Oc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is YUIFTYQGSPWJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-16-9-10-3-2-4-12(7-10)20-14-8-11(17(18)19)5-6-13(14)15/h2-8,16H,9H2,1H3.
What are the key properties of 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine?
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 292.72 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 63991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).