[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone

C21H25ClN2O3 — CID 134109032

IUPAC[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone
SMILESCC(C)CN(CC(C)C)c1c(C(=O)c2ccccc2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25ClN2O3/c1-14(2)12-23(13-15(3)4)20-18(10-17(22)11-19(20)24(26)27)21(25)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3
InChIKeyGJZOPIDZXAVHAT-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.60
Rot. Bonds8

About [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone

[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone (PubChem CID 134109032) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone
PubChem CID134109032
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone
SMILESCC(C)CN(CC(C)C)c1c(C(=O)c2ccccc2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25ClN2O3/c1-14(2)12-23(13-15(3)4)20-18(10-17(22)11-19(20)24(26)27)21(25)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3
InChIKeyGJZOPIDZXAVHAT-UHFFFAOYSA-N
XLogP5.60
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone (CID 134109032) is [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone is CC(C)CN(CC(C)C)c1c(C(=O)c2ccccc2)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone?
The InChIKey is GJZOPIDZXAVHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-14(2)12-23(13-15(3)4)20-18(10-17(22)11-19(20)24(26)27)21(25)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone?
[2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone has a molecular weight of 388.90 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-5-chloro-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 134109032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).