N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline

C16H17N3O2 — CID 693784

IUPACN,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
SMILESCc1c(/N=C/c2ccc(N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-12-15(5-4-6-16(12)19(20)21)17-11-13-7-9-14(10-8-13)18(2)3/h4-11H,1-3H3/b17-11+
InChIKeyVHOFTJBRNQDBLP-GZTJUZNOSA-N
MW283.33 g/mol
LogP3.72
Rot. Bonds4

About N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline

N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline (PubChem CID 693784) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
PubChem CID693784
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
SMILESCc1c(/N=C/c2ccc(N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-12-15(5-4-6-16(12)19(20)21)17-11-13-7-9-14(10-8-13)18(2)3/h4-11H,1-3H3/b17-11+
InChIKeyVHOFTJBRNQDBLP-GZTJUZNOSA-N
XLogP3.72
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline (CID 693784) is N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline is Cc1c(/N=C/c2ccc(N(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
The InChIKey is VHOFTJBRNQDBLP-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-15(5-4-6-16(12)19(20)21)17-11-13-7-9-14(10-8-13)18(2)3/h4-11H,1-3H3/b17-11+.
What are the key properties of N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline?
N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline has a molecular weight of 283.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline is sourced from PubChem (CID 693784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).