5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline

C15H23ClN2O2 — CID 102913843

IUPAC5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC(C(C)C)C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-9(2)12(10(3)4)8-17-14-7-13(16)15(18(19)20)6-11(14)5/h6-7,9-10,12,17H,8H2,1-5H3
InChIKeyQZIZYUBKVFJAPU-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.90
Rot. Bonds6

About 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline

5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline (PubChem CID 102913843) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
PubChem CID102913843
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC(C(C)C)C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-9(2)12(10(3)4)8-17-14-7-13(16)15(18(19)20)6-11(14)5/h6-7,9-10,12,17H,8H2,1-5H3
InChIKeyQZIZYUBKVFJAPU-UHFFFAOYSA-N
XLogP4.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.90
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'}

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Related Compounds

5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
CID 115555843
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
The IUPAC name of 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline (CID 102913843) is 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline.
What is the SMILES notation for 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
The canonical SMILES for 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCC(C(C)C)C(C)C.
What is the InChIKey of 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
The InChIKey is QZIZYUBKVFJAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-9(2)12(10(3)4)8-17-14-7-13(16)15(18(19)20)6-11(14)5/h6-7,9-10,12,17H,8H2,1-5H3.
What are the key properties of 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline?
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline has a molecular weight of 298.81 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline is sourced from PubChem (CID 102913843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).