5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline

C15H23ClN2O2 — CID 115555788

IUPAC5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)CCCC(C)C
InChIInChI=1S/C15H23ClN2O2/c1-10(2)6-5-7-12(4)17-14-9-13(16)15(18(19)20)8-11(14)3/h8-10,12,17H,5-7H2,1-4H3
InChIKeyHRAIXRONCKPOFF-UHFFFAOYSA-N
MW298.81 g/mol
LogP5.18
Rot. Bonds7

About 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline

5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline (PubChem CID 115555788) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
PubChem CID115555788
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)CCCC(C)C
InChIInChI=1S/C15H23ClN2O2/c1-10(2)6-5-7-12(4)17-14-9-13(16)15(18(19)20)8-11(14)3/h8-10,12,17H,5-7H2,1-4H3
InChIKeyHRAIXRONCKPOFF-UHFFFAOYSA-N
XLogP5.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.81
LogP ≤ 55.18
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-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
CID 115555843
5-chloro-2-methyl-4-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 104667858
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)-2-methylpropanamide
CID 113439011
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
CID 113334612
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline
CID 104667827
5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 115555811
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388804

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline?
The IUPAC name of 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline (CID 115555788) is 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline.
What is the SMILES notation for 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline?
The canonical SMILES for 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(C)CCCC(C)C.
What is the InChIKey of 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline?
The InChIKey is HRAIXRONCKPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-10(2)6-5-7-12(4)17-14-9-13(16)15(18(19)20)8-11(14)3/h8-10,12,17H,5-7H2,1-4H3.
What are the key properties of 5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline?
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline has a molecular weight of 298.81 g/mol, XLogP of 5.18, 7 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-(6-methylheptan-2-yl)-4-nitroaniline is sourced from PubChem (CID 115555788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).