4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline

C24H26N2O3 — CID 53231711

IUPAC4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
SMILESCC[C@H](c1ccccc1)[C@H]([C@H](Nc1ccc(OC)cc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C24H26N2O3/c1-3-22(18-10-6-4-7-11-18)24(26(27)28)23(19-12-8-5-9-13-19)25-20-14-16-21(29-2)17-15-20/h4-17,22-25H,3H2,1-2H3/t22-,23-,24-/m1/s1
InChIKeyILKJPTJCLAEWSN-WXFUMESZSA-N
MW390.48 g/mol
LogP5.69
Rot. Bonds9

About 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline

4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline (PubChem CID 53231711) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
PubChem CID53231711
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
SMILESCC[C@H](c1ccccc1)[C@H]([C@H](Nc1ccc(OC)cc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C24H26N2O3/c1-3-22(18-10-6-4-7-11-18)24(26(27)28)23(19-12-8-5-9-13-19)25-20-14-16-21(29-2)17-15-20/h4-17,22-25H,3H2,1-2H3/t22-,23-,24-/m1/s1
InChIKeyILKJPTJCLAEWSN-WXFUMESZSA-N
XLogP5.69
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(1R,2R,3R)-3-(furan-2-yl)-2-nitro-1-phenylpentyl]-4-methoxyaniline
CID 53231596
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
CID 71489323
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-[(1R,2S,3R)-2-nitro-1,3-diphenylpentyl]acetamide
CID 53231276
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline?
The IUPAC name of 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline (CID 53231711) is 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline is CC[C@H](c1ccccc1)[C@H]([C@H](Nc1ccc(OC)cc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline?
The InChIKey is ILKJPTJCLAEWSN-WXFUMESZSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-3-22(18-10-6-4-7-11-18)24(26(27)28)23(19-12-8-5-9-13-19)25-20-14-16-21(29-2)17-15-20/h4-17,22-25H,3H2,1-2H3/t22-,23-,24-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline?
4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline has a molecular weight of 390.48 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline is sourced from PubChem (CID 53231711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).