3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine

C16H26N2O2 — CID 102904591

IUPAC3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
SMILESCc1ccc(CNCC(C(C)C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2/c1-11(2)15(12(3)4)10-17-9-14-7-6-13(5)16(8-14)18(19)20/h6-8,11-12,15,17H,9-10H2,1-5H3
InChIKeyZRBJUYKEGBLFGA-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.92
Rot. Bonds7

About 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine

3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine (PubChem CID 102904591) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
PubChem CID102904591
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
SMILESCc1ccc(CNCC(C(C)C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O2/c1-11(2)15(12(3)4)10-17-9-14-7-6-13(5)16(8-14)18(19)20/h6-8,11-12,15,17H,9-10H2,1-5H3
InChIKeyZRBJUYKEGBLFGA-UHFFFAOYSA-N
XLogP3.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.92
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

1-cyclopentyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 111425363
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904534
2,4-dimethyl-1-[(4-methyl-3-nitrophenyl)methylamino]pentan-2-ol
CID 66179326
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine?
The IUPAC name of 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine (CID 102904591) is 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine is Cc1ccc(CNCC(C(C)C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine?
The InChIKey is ZRBJUYKEGBLFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(2)15(12(3)4)10-17-9-14-7-6-13(5)16(8-14)18(19)20/h6-8,11-12,15,17H,9-10H2,1-5H3.
What are the key properties of 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine?
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine has a molecular weight of 278.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102904591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).