(1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine

C23H26N2O2 — CID 175235813

IUPAC(1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine
SMILESCC[C@@]1(NC(c2cccc([N+](=O)[O-])c2)c2ccc(C)c(C)c2)C=CC=CC1
InChIInChI=1S/C23H26N2O2/c1-4-23(13-6-5-7-14-23)24-22(20-12-11-17(2)18(3)15-20)19-9-8-10-21(16-19)25(26)27/h5-13,15-16,22,24H,4,14H2,1-3H3/t22?,23-/m1/s1
InChIKeyWCSKRAMKFRXWCP-OZAIVSQSSA-N
MW362.47 g/mol
LogP5.56
Rot. Bonds6

About (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine

(1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine (PubChem CID 175235813) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine
PubChem CID175235813
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine
SMILESCC[C@@]1(NC(c2cccc([N+](=O)[O-])c2)c2ccc(C)c(C)c2)C=CC=CC1
InChIInChI=1S/C23H26N2O2/c1-4-23(13-6-5-7-14-23)24-22(20-12-11-17(2)18(3)15-20)19-9-8-10-21(16-19)25(26)27/h5-13,15-16,22,24H,4,14H2,1-3H3/t22?,23-/m1/s1
InChIKeyWCSKRAMKFRXWCP-OZAIVSQSSA-N
XLogP5.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.56
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

(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine (CID 175235813) is (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine is CC[C@@]1(NC(c2cccc([N+](=O)[O-])c2)c2ccc(C)c(C)c2)C=CC=CC1.
What is the InChIKey of (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine?
The InChIKey is WCSKRAMKFRXWCP-OZAIVSQSSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-23(13-6-5-7-14-23)24-22(20-12-11-17(2)18(3)15-20)19-9-8-10-21(16-19)25(26)27/h5-13,15-16,22,24H,4,14H2,1-3H3/t22?,23-/m1/s1.
What are the key properties of (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine?
(1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine has a molecular weight of 362.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-dimethylphenyl)-(3-nitrophenyl)methyl]-1-ethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 175235813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).