N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline

C17H20N2O2 — CID 43509053

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
SMILESCc1c(CNc2cccc(C(C)C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-12(2)14-6-4-8-16(10-14)18-11-15-7-5-9-17(13(15)3)19(20)21/h4-10,12,18H,11H2,1-3H3
InChIKeyPGXQTOXWAWTPGO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.64
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline

N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline (PubChem CID 43509053) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
PubChem CID43509053
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
SMILESCc1c(CNc2cccc(C(C)C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-12(2)14-6-4-8-16(10-14)18-11-15-7-5-9-17(13(15)3)19(20)21/h4-10,12,18H,11H2,1-3H3
InChIKeyPGXQTOXWAWTPGO-UHFFFAOYSA-N
XLogP4.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.64
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

N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
3-iodo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509056
3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509001
N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 63062607
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
N-[(2-ethylphenyl)methyl]-3-propan-2-ylaniline
CID 63421353
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43509010
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline (CID 43509053) is N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline is Cc1c(CNc2cccc(C(C)C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline?
The InChIKey is PGXQTOXWAWTPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(2)14-6-4-8-16(10-14)18-11-15-7-5-9-17(13(15)3)19(20)21/h4-10,12,18H,11H2,1-3H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline?
N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline has a molecular weight of 284.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline is sourced from PubChem (CID 43509053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).