N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine

C20H26N2O4 — CID 119124848

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
SMILESCOc1ccc(CNCc2cccc(COC(C)(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O4/c1-20(2,3)26-14-17-7-5-6-15(10-17)12-21-13-16-8-9-19(25-4)18(11-16)22(23)24/h5-11,21H,12-14H2,1-4H3
InChIKeyVRNZYZDUUUBWBV-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.21
Rot. Bonds8

About N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine

N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine (PubChem CID 119124848) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
PubChem CID119124848
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
SMILESCOc1ccc(CNCc2cccc(COC(C)(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O4/c1-20(2,3)26-14-17-7-5-6-15(10-17)12-21-13-16-8-9-19(25-4)18(11-16)22(23)24/h5-11,21H,12-14H2,1-4H3
InChIKeyVRNZYZDUUUBWBV-UHFFFAOYSA-N
XLogP4.21
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine
CID 119107427
N-[(2-methoxyphenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119107449
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 119107461
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
1-(4-methoxy-3-nitrophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 119124814
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine (CID 119124848) is N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine is COc1ccc(CNCc2cccc(COC(C)(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine?
The InChIKey is VRNZYZDUUUBWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2,3)26-14-17-7-5-6-15(10-17)12-21-13-16-8-9-19(25-4)18(11-16)22(23)24/h5-11,21H,12-14H2,1-4H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine?
N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine has a molecular weight of 358.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine is sourced from PubChem (CID 119124848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).