3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid

C20H32N2O5 — CID 175218800

IUPAC3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(CCOC(C)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H32N2O5/c1-14(2)12-21(13-15(3)4)18-7-6-17(11-19(18)22(25)26)8-9-27-16(5)10-20(23)24/h6-7,11,14-16H,8-10,12-13H2,1-5H3,(H,23,24)
InChIKeyHDZAKDMCGACVPW-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.14
Rot. Bonds12

About 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid

3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid (PubChem CID 175218800) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid.

Molecular Properties

Compound Name3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid
PubChem CID175218800
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(CCOC(C)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H32N2O5/c1-14(2)12-21(13-15(3)4)18-7-6-17(11-19(18)22(25)26)8-9-27-16(5)10-20(23)24/h6-7,11,14-16H,8-10,12-13H2,1-5H3,(H,23,24)
InChIKeyHDZAKDMCGACVPW-UHFFFAOYSA-N
XLogP4.14
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.14
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

(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
CID 130303137
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
2-[4-[2-methylpropyl-(2-methylpropylamino)amino]-3-nitrophenyl]acetonitrile
CID 175540199
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid?
The IUPAC name of 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid (CID 175218800) is 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid.
What is the SMILES notation for 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid?
The canonical SMILES for 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid is CC(C)CN(CC(C)C)c1ccc(CCOC(C)CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid?
The InChIKey is HDZAKDMCGACVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-14(2)12-21(13-15(3)4)18-7-6-17(11-19(18)22(25)26)8-9-27-16(5)10-20(23)24/h6-7,11,14-16H,8-10,12-13H2,1-5H3,(H,23,24).
What are the key properties of 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid?
3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid has a molecular weight of 380.49 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid is sourced from PubChem (CID 175218800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).