N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline

C14H21N3O4 — CID 76956339

IUPACN-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
SMILESCC[C@H](C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3/t9-/m0/s1
InChIKeySPNQRCTZKIBOAX-VIFPVBQESA-N
MW295.34 g/mol
LogP4.01
Rot. Bonds5

About N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline

N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline (PubChem CID 76956339) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
PubChem CID76956339
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
SMILESCC[C@H](C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3/t9-/m0/s1
InChIKeySPNQRCTZKIBOAX-VIFPVBQESA-N
XLogP4.01
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.01
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

4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)
CID 173367920
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 124559492
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
CID 154125076
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline?
The IUPAC name of N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline (CID 76956339) is N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline is CC[C@H](C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline?
The InChIKey is SPNQRCTZKIBOAX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3/t9-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline?
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline has a molecular weight of 295.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline is sourced from PubChem (CID 76956339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).