2-chloro-N-(3-methylbutyl)-6-nitroaniline

C11H15ClN2O2 — CID 62086211

IUPAC2-chloro-N-(3-methylbutyl)-6-nitroaniline
SMILESCC(C)CCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-8(2)6-7-13-11-9(12)4-3-5-10(11)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyPOJMUOVICBWPGB-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.71
Rot. Bonds5

About 2-chloro-N-(3-methylbutyl)-6-nitroaniline

2-chloro-N-(3-methylbutyl)-6-nitroaniline (PubChem CID 62086211) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-6-nitroaniline
PubChem CID62086211
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name2-chloro-N-(3-methylbutyl)-6-nitroaniline
SMILESCC(C)CCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-8(2)6-7-13-11-9(12)4-3-5-10(11)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyPOJMUOVICBWPGB-UHFFFAOYSA-N
XLogP3.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.71
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

4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
CID 106245890
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-chloro-6-nitro-N-octylaniline
CID 115569026
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114264812

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-6-nitroaniline?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-6-nitroaniline (CID 62086211) is 2-chloro-N-(3-methylbutyl)-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-6-nitroaniline?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-6-nitroaniline is CC(C)CCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-6-nitroaniline?
The InChIKey is POJMUOVICBWPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-8(2)6-7-13-11-9(12)4-3-5-10(11)14(15)16/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of 2-chloro-N-(3-methylbutyl)-6-nitroaniline?
2-chloro-N-(3-methylbutyl)-6-nitroaniline has a molecular weight of 242.71 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-6-nitroaniline is sourced from PubChem (CID 62086211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).