4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline

C15H16N2O3 — CID 101388869

IUPAC4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
SMILESCOc1ccc(N[C@H](C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O3/c1-11(12-3-7-14(8-4-12)17(18)19)16-13-5-9-15(20-2)10-6-13/h3-11,16H,1-2H3/t11-/m1/s1
InChIKeyNGCHCHNIIDKIGP-LLVKDONJSA-N
MW272.30 g/mol
LogP3.78
Rot. Bonds5

About 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline

4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline (PubChem CID 101388869) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
PubChem CID101388869
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
SMILESCOc1ccc(N[C@H](C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O3/c1-11(12-3-7-14(8-4-12)17(18)19)16-13-5-9-15(20-2)10-6-13/h3-11,16H,1-2H3/t11-/m1/s1
InChIKeyNGCHCHNIIDKIGP-LLVKDONJSA-N
XLogP3.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.78
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)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
(3S,4R)-3-hydroxy-4-(4-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 11858783
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline (CID 101388869) is 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline is COc1ccc(N[C@H](C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline?
The InChIKey is NGCHCHNIIDKIGP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11(12-3-7-14(8-4-12)17(18)19)16-13-5-9-15(20-2)10-6-13/h3-11,16H,1-2H3/t11-/m1/s1.
What are the key properties of 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline?
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline has a molecular weight of 272.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 101388869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).