(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide

C17H19N3O4 — CID 23625206

IUPAC(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(N)=O
InChIInChI=1S/C17H19N3O4/c1-12(17(18)21)19-10-13-4-8-16(9-5-13)24-11-14-2-6-15(7-3-14)20(22)23/h2-9,12,19H,10-11H2,1H3,(H2,18,21)/t12-/m0/s1
InChIKeyFONBANIFSQMAOE-LBPRGKRZSA-N
MW329.36 g/mol
LogP2.14
Rot. Bonds8

About (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide

(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide (PubChem CID 23625206) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
PubChem CID23625206
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
SMILESC[C@H](NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(N)=O
InChIInChI=1S/C17H19N3O4/c1-12(17(18)21)19-10-13-4-8-16(9-5-13)24-11-14-2-6-15(7-3-14)20(22)23/h2-9,12,19H,10-11H2,1H3,(H2,18,21)/t12-/m0/s1
InChIKeyFONBANIFSQMAOE-LBPRGKRZSA-N
XLogP2.14
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
3-hydroxy-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
CID 74070896
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
CID 39756608
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide;hydrochloride
CID 67125309
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]propanamide
CID 10490793
bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate
CID 54596588
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide (CID 23625206) is (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide is C[C@H](NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide?
The InChIKey is FONBANIFSQMAOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12(17(18)21)19-10-13-4-8-16(9-5-13)24-11-14-2-6-15(7-3-14)20(22)23/h2-9,12,19H,10-11H2,1H3,(H2,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide?
(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide has a molecular weight of 329.36 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 23625206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).