[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine

C15H16N2O4 — CID 102939411

IUPAC[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
SMILESNCc1ccc(OCOCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c16-9-13-6-7-15(14(8-13)17(18)19)21-11-20-10-12-4-2-1-3-5-12/h1-8H,9-11,16H2
InChIKeyWEJAVTTZDUHGQT-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.61
Rot. Bonds7

About [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine

[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine (PubChem CID 102939411) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
PubChem CID102939411
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
SMILESNCc1ccc(OCOCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O4/c16-9-13-6-7-15(14(8-13)17(18)19)21-11-20-10-12-4-2-1-3-5-12/h1-8H,9-11,16H2
InChIKeyWEJAVTTZDUHGQT-UHFFFAOYSA-N
XLogP2.61
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[4-(aminomethyl)-2-nitrophenoxy]-1-phenylethanol
CID 60880014
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
(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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine
CID 66418290

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine?
The IUPAC name of [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine (CID 102939411) is [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine.
What is the SMILES notation for [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine?
The canonical SMILES for [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine is NCc1ccc(OCOCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine?
The InChIKey is WEJAVTTZDUHGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-9-13-6-7-15(14(8-13)17(18)19)21-11-20-10-12-4-2-1-3-5-12/h1-8H,9-11,16H2.
What are the key properties of [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine?
[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine has a molecular weight of 288.30 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine is sourced from PubChem (CID 102939411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).