(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine

C22H26N2O2 — CID 144948717

IUPAC(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
SMILESC=C(N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(C)c(C(C)=C(C)C)c1
InChIInChI=1S/C22H26N2O2/c1-14(2)16(4)22-13-20(8-7-15(22)3)18(6)23-17(5)19-9-11-21(12-10-19)24(25)26/h7-13,17,23H,6H2,1-5H3/t17-/m1/s1
InChIKeyIMWQRCWNOHMLSU-QGZVFWFLSA-N
MW350.46 g/mol
LogP6.04
Rot. Bonds6

About (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine

(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 144948717) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
PubChem CID144948717
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
SMILESC=C(N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(C)c(C(C)=C(C)C)c1
InChIInChI=1S/C22H26N2O2/c1-14(2)16(4)22-13-20(8-7-15(22)3)18(6)23-17(5)19-9-11-21(12-10-19)24(25)26/h7-13,17,23H,6H2,1-5H3/t17-/m1/s1
InChIKeyIMWQRCWNOHMLSU-QGZVFWFLSA-N
XLogP6.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.04
H-Bond Donors ≤ 51
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

2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
CID 144948716
N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]propan-1-amine
CID 156841468
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
2-methyl-N-[(1R)-1-naphthalen-2-ylethyl]-5-nitrobenzamide
CID 46178562
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-nitrophenyl)ethanamine
CID 115698245
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
N-(2-methoxyethyl)-1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenamine
CID 144948591

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine (CID 144948717) is (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine is C=C(N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(C)c(C(C)=C(C)C)c1.
What is the InChIKey of (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is IMWQRCWNOHMLSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-14(2)16(4)22-13-20(8-7-15(22)3)18(6)23-17(5)19-9-11-21(12-10-19)24(25)26/h7-13,17,23H,6H2,1-5H3/t17-/m1/s1.
What are the key properties of (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 350.46 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 144948717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).