N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine

C10H14ClN3O2 — CID 115556069

IUPACN'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H14ClN3O2/c1-7-5-10(14(15)16)8(11)6-9(7)13-4-3-12-2/h5-6,12-13H,3-4H2,1-2H3
InChIKeyFAXFHQQRKZMSPJ-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.19
Rot. Bonds5

About N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine

N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine (PubChem CID 115556069) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
PubChem CID115556069
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC NameN'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCNCCNc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C10H14ClN3O2/c1-7-5-10(14(15)16)8(11)6-9(7)13-4-3-12-2/h5-6,12-13H,3-4H2,1-2H3
InChIKeyFAXFHQQRKZMSPJ-UHFFFAOYSA-N
XLogP2.19
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.19
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(2-butoxyethyl)-5-chloro-2-methyl-4-nitroaniline
CID 115555759
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
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-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
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
5-chloro-N-[2-(cyclopenten-1-yl)ethyl]-2-methyl-4-nitroaniline
CID 106177686

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine (CID 115556069) is N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine is CNCCNc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine?
The InChIKey is FAXFHQQRKZMSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-7-5-10(14(15)16)8(11)6-9(7)13-4-3-12-2/h5-6,12-13H,3-4H2,1-2H3.
What are the key properties of N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine?
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine has a molecular weight of 243.69 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 115556069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).