[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine

C14H15N3O3 — CID 60891665

IUPAC[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
SMILESNCc1ccc(OCCc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c15-10-12-1-2-14(13(9-12)17(18)19)20-8-5-11-3-6-16-7-4-11/h1-4,6-7,9H,5,8,10,15H2
InChIKeyVKVSHFCTAVUMAJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.07
Rot. Bonds6

About [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine

[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine (PubChem CID 60891665) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
PubChem CID60891665
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
SMILESNCc1ccc(OCCc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3/c15-10-12-1-2-14(13(9-12)17(18)19)20-8-5-11-3-6-16-7-4-11/h1-4,6-7,9H,5,8,10,15H2
InChIKeyVKVSHFCTAVUMAJ-UHFFFAOYSA-N
XLogP2.07
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-methoxy-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
CID 60892245
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine?
The IUPAC name of [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine (CID 60891665) is [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine.
What is the SMILES notation for [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine?
The canonical SMILES for [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine is NCc1ccc(OCCc2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine?
The InChIKey is VKVSHFCTAVUMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-10-12-1-2-14(13(9-12)17(18)19)20-8-5-11-3-6-16-7-4-11/h1-4,6-7,9H,5,8,10,15H2.
What are the key properties of [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine?
[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine has a molecular weight of 273.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine is sourced from PubChem (CID 60891665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).