[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine

C13H11ClN2O3 — CID 63941348

IUPAC[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine
SMILESNCc1cccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c1
InChIInChI=1S/C13H11ClN2O3/c14-12-7-11(4-5-13(12)16(17)18)19-10-3-1-2-9(6-10)8-15/h1-7H,8,15H2
InChIKeyCTUCFACYIZUGIV-UHFFFAOYSA-N
MW278.70 g/mol
LogP3.50
Rot. Bonds4

About [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine

[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine (PubChem CID 63941348) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine
PubChem CID63941348
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine
SMILESNCc1cccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c1
InChIInChI=1S/C13H11ClN2O3/c14-12-7-11(4-5-13(12)16(17)18)19-10-3-1-2-9(6-10)8-15/h1-7H,8,15H2
InChIKeyCTUCFACYIZUGIV-UHFFFAOYSA-N
XLogP3.50
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 53.50
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

[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633382
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
(2-nitro-5-phenoxyphenyl)methanamine
CID 141138055
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
[3-[(3-methoxyphenyl)methoxy]-4-nitrophenyl]methanamine
CID 62116037
1-[3-(3-fluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63942917
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine (CID 63941348) is [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine is NCc1cccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c1.
What is the InChIKey of [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine?
The InChIKey is CTUCFACYIZUGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-12-7-11(4-5-13(12)16(17)18)19-10-3-1-2-9(6-10)8-15/h1-7H,8,15H2.
What are the key properties of [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine?
[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine has a molecular weight of 278.70 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 63941348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).