N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline

C18H23N3O4 — CID 7325101

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O4/c1-11(18-8-12-4-13(9-18)6-14(5-12)10-18)19-16-3-2-15(20(22)23)7-17(16)21(24)25/h2-3,7,11-14,19H,4-6,8-10H2,1H3/t11-,12?,13?,14?,18?/m0/s1
InChIKeyQWFBYWVZTWTDGR-IWERZKIRSA-N
MW345.40 g/mol
LogP4.52
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline

N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline (PubChem CID 7325101) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
PubChem CID7325101
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23N3O4/c1-11(18-8-12-4-13(9-18)6-14(5-12)10-18)19-16-3-2-15(20(22)23)7-17(16)21(24)25/h2-3,7,11-14,19H,4-6,8-10H2,1H3/t11-,12?,13?,14?,18?/m0/s1
InChIKeyQWFBYWVZTWTDGR-IWERZKIRSA-N
XLogP4.52
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.52
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-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9283324
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326
(1E,2R)-1-(1-adamantyl)-1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-ol
CID 7348549
N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108509013
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
1-[(1R)-1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8614552
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108842531
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline (CID 7325101) is N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline is C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline?
The InChIKey is QWFBYWVZTWTDGR-IWERZKIRSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(18-8-12-4-13(9-18)6-14(5-12)10-18)19-16-3-2-15(20(22)23)7-17(16)21(24)25/h2-3,7,11-14,19H,4-6,8-10H2,1H3/t11-,12?,13?,14?,18?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline?
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline has a molecular weight of 345.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline is sourced from PubChem (CID 7325101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).