2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile

C15H13N3O3 — CID 28653376

IUPAC2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O3/c16-9-10-21-15-7-3-13(4-8-15)17-11-12-1-5-14(6-2-12)18(19)20/h1-8,17H,10-11H2
InChIKeyUGWNQGHVXTVSFS-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.11
Rot. Bonds6

About 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile

2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile (PubChem CID 28653376) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
PubChem CID28653376
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N3O3/c16-9-10-21-15-7-3-13(4-8-15)17-11-12-1-5-14(6-2-12)18(19)20/h1-8,17H,10-11H2
InChIKeyUGWNQGHVXTVSFS-UHFFFAOYSA-N
XLogP3.11
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
CID 4717853
2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 43724024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile (CID 28653376) is 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile is N#CCOc1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is UGWNQGHVXTVSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-9-10-21-15-7-3-13(4-8-15)17-11-12-1-5-14(6-2-12)18(19)20/h1-8,17H,10-11H2.
What are the key properties of 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile?
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 283.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 28653376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).