N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline

C14H18N2O2 — CID 129363747

IUPACN-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline
SMILESCCC#Cc1cc([N+](=O)[O-])ccc1N[C@H](C)CC
InChIInChI=1S/C14H18N2O2/c1-4-6-7-12-10-13(16(17)18)8-9-14(12)15-11(3)5-2/h8-11,15H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyXMZFJKQYNRJZEG-LLVKDONJSA-N
MW246.31 g/mol
LogP3.57
Rot. Bonds4

About N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline

N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline (PubChem CID 129363747) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline
PubChem CID129363747
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline
SMILESCCC#Cc1cc([N+](=O)[O-])ccc1N[C@H](C)CC
InChIInChI=1S/C14H18N2O2/c1-4-6-7-12-10-13(16(17)18)8-9-14(12)15-11(3)5-2/h8-11,15H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyXMZFJKQYNRJZEG-LLVKDONJSA-N
XLogP3.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
CID 133436097
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline?
The IUPAC name of N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline (CID 129363747) is N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline is CCC#Cc1cc([N+](=O)[O-])ccc1N[C@H](C)CC.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline?
The InChIKey is XMZFJKQYNRJZEG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-6-7-12-10-13(16(17)18)8-9-14(12)15-11(3)5-2/h8-11,15H,4-5H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline?
N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline has a molecular weight of 246.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline is sourced from PubChem (CID 129363747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).