N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine

C15H15ClN2O3 — CID 62113618

IUPACN-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-17-10-11-3-5-12(6-4-11)21-13-7-8-15(18(19)20)14(16)9-13/h3-9,17H,2,10H2,1H3
InChIKeyCDLVXZIJJMIPAX-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.15
Rot. Bonds6

About N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine

N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine (PubChem CID 62113618) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
PubChem CID62113618
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C15H15ClN2O3/c1-2-17-10-11-3-5-12(6-4-11)21-13-7-8-15(18(19)20)14(16)9-13/h3-9,17H,2,10H2,1H3
InChIKeyCDLVXZIJJMIPAX-UHFFFAOYSA-N
XLogP4.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.15
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

methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 62124387
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine
CID 63941348
2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031171
N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine
CID 80639066
1-[4-(5-chloro-2-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486747
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine
CID 80873261
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine (CID 62113618) is N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine is CCNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine?
The InChIKey is CDLVXZIJJMIPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-17-10-11-3-5-12(6-4-11)21-13-7-8-15(18(19)20)14(16)9-13/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine?
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine has a molecular weight of 306.75 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 62113618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).