5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline

C14H21ClN2O3 — CID 115555843

IUPAC5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCOCCC(C)C
InChIInChI=1S/C14H21ClN2O3/c1-10(2)4-6-20-7-5-16-13-9-12(15)14(17(18)19)8-11(13)3/h8-10,16H,4-7H2,1-3H3
InChIKeyBODWMTUXOFAHQQ-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.03
Rot. Bonds8

About 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline

5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline (PubChem CID 115555843) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
PubChem CID115555843
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCCOCCC(C)C
InChIInChI=1S/C14H21ClN2O3/c1-10(2)4-6-20-7-5-16-13-9-12(15)14(17(18)19)8-11(13)3/h8-10,16H,4-7H2,1-3H3
InChIKeyBODWMTUXOFAHQQ-UHFFFAOYSA-N
XLogP4.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-butoxyethyl)-5-chloro-2-methyl-4-nitroaniline
CID 115555759
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-2,4-dimethoxy-N-[2-(3-methylbutoxy)ethyl]aniline
CID 61483778

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline?
The IUPAC name of 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline (CID 115555843) is 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline?
The canonical SMILES for 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCCOCCC(C)C.
What is the InChIKey of 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline?
The InChIKey is BODWMTUXOFAHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-10(2)4-6-20-7-5-16-13-9-12(15)14(17(18)19)8-11(13)3/h8-10,16H,4-7H2,1-3H3.
What are the key properties of 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline?
5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline has a molecular weight of 300.79 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]-4-nitroaniline is sourced from PubChem (CID 115555843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).