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

C19H24N2O3 — CID 119107427

IUPACN-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine
SMILESCC(C)(C)OCc1cccc(CNCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-14-17-6-4-5-16(11-17)13-20-12-15-7-9-18(10-8-15)21(22)23/h4-11,20H,12-14H2,1-3H3
InChIKeyOOEFSHWUOONDOV-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.20
Rot. Bonds7

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

N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 119107427) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine
PubChem CID119107427
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC NameN-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine
SMILESCC(C)(C)OCc1cccc(CNCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H24N2O3/c1-19(2,3)24-14-17-6-4-5-16(11-17)13-20-12-15-7-9-18(10-8-15)21(22)23/h4-11,20H,12-14H2,1-3H3
InChIKeyOOEFSHWUOONDOV-UHFFFAOYSA-N
XLogP4.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119124848
N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 119107430
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
1-cyclopropyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]methanamine
CID 119110641
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-[(2-fluorophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119107414
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 119107400
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
CID 14316804

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine (CID 119107427) is N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine is CC(C)(C)OCc1cccc(CNCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is OOEFSHWUOONDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2,3)24-14-17-6-4-5-16(11-17)13-20-12-15-7-9-18(10-8-15)21(22)23/h4-11,20H,12-14H2,1-3H3.
What are the key properties of N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine?
N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 328.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 119107427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).