methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate

C16H22N2O4 — CID 76869863

IUPACmethyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
SMILESCCC(C)C(C)Nc1ccc(C=CC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-5-11(2)12(3)17-14-8-6-13(7-9-16(19)22-4)10-15(14)18(20)21/h6-12,17H,5H2,1-4H3
InChIKeyYHUAIVAWEDKQAN-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.63
Rot. Bonds7

About methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate

methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate (PubChem CID 76869863) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
PubChem CID76869863
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
SMILESCCC(C)C(C)Nc1ccc(C=CC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-5-11(2)12(3)17-14-8-6-13(7-9-16(19)22-4)10-15(14)18(20)21/h6-12,17H,5H2,1-4H3
InChIKeyYHUAIVAWEDKQAN-UHFFFAOYSA-N
XLogP3.63
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
methyl (E)-3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95278467
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (Z)-3-[4-[4-[acetyl(methyl)amino]anilino]-3-nitrophenyl]prop-2-enoate
CID 133277107
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate (CID 76869863) is methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate is CCC(C)C(C)Nc1ccc(C=CC(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate?
The InChIKey is YHUAIVAWEDKQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-11(2)12(3)17-14-8-6-13(7-9-16(19)22-4)10-15(14)18(20)21/h6-12,17H,5H2,1-4H3.
What are the key properties of methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate?
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 76869863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).