N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane

C36H82N2O2 — CID 157285276

IUPACN-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane
SMILESC.C.C.C1CCCCC1.CC.CC.CC.CC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C.CCC.CCC
InChIInChI=1S/C15H24N2O2.C6H12.2C3H8.3C2H6.3CH4/c1-14(2,3)16(15(4,5)6)11-12-7-9-13(10-8-12)17(18)19;1-2-4-6-5-3-1;2*1-3-2;3*1-2;;;/h7-10H,11H2,1-6H3;1-6H2;2*3H2,1-2H3;3*1-2H3;3*1H4
InChIKeyOZIZYQUEAPJFPX-UHFFFAOYSA-N
MW575.06 g/mol
LogP14.15
Rot. Bonds3

About N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane

N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane (PubChem CID 157285276) has the molecular formula C36H82N2O2 and a molecular weight of 575.06 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane
PubChem CID157285276
Molecular FormulaC36H82N2O2
Molecular Weight575.06 g/mol
Exact Mass574.64
IUPAC NameN-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane
SMILESC.C.C.C1CCCCC1.CC.CC.CC.CC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C.CCC.CCC
InChIInChI=1S/C15H24N2O2.C6H12.2C3H8.3C2H6.3CH4/c1-14(2,3)16(15(4,5)6)11-12-7-9-13(10-8-12)17(18)19;1-2-4-6-5-3-1;2*1-3-2;3*1-2;;;/h7-10H,11H2,1-6H3;1-6H2;2*3H2,1-2H3;3*1-2H3;3*1H4
InChIKeyOZIZYQUEAPJFPX-UHFFFAOYSA-N
XLogP14.15
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.06
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
ethane;1-nitro-4-propylbenzene
CID 123575523
azane;1-ethyl-4-nitrobenzene
CID 19043225
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
(2S)-2-(2,2-dimethylpropyl)-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59154581
1-ethyl-N-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 61219668
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
N-methyl-2-(4-nitrophenyl)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 34470185

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane?
The IUPAC name of N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane (CID 157285276) is N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane.
What is the SMILES notation for N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane?
The canonical SMILES for N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane is C.C.C.C1CCCCC1.CC.CC.CC.CC(C)(C)N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C.CCC.CCC.
What is the InChIKey of N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane?
The InChIKey is OZIZYQUEAPJFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.C6H12.2C3H8.3C2H6.3CH4/c1-14(2,3)16(15(4,5)6)11-12-7-9-13(10-8-12)17(18)19;1-2-4-6-5-3-1;2*1-3-2;3*1-2;;;/h7-10H,11H2,1-6H3;1-6H2;2*3H2,1-2H3;3*1-2H3;3*1H4.
What are the key properties of N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane?
N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane has a molecular weight of 575.06 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-N-[(4-nitrophenyl)methyl]propan-2-amine;cyclohexane;ethane;methane;propane is sourced from PubChem (CID 157285276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).