N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline

C18H31NO — CID 63450960

IUPACN-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline
SMILESCCOc1ccc(NC(CC(C)C)CC(C)C)c(C)c1
InChIInChI=1S/C18H31NO/c1-7-20-17-8-9-18(15(6)12-17)19-16(10-13(2)3)11-14(4)5/h8-9,12-14,16,19H,7,10-11H2,1-6H3
InChIKeyPKNYTFXRJOXOCF-UHFFFAOYSA-N
MW277.45 g/mol
LogP5.27
Rot. Bonds8

About N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline

N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline (PubChem CID 63450960) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline.

Molecular Properties

Compound NameN-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline
PubChem CID63450960
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline
SMILESCCOc1ccc(NC(CC(C)C)CC(C)C)c(C)c1
InChIInChI=1S/C18H31NO/c1-7-20-17-8-9-18(15(6)12-17)19-16(10-13(2)3)11-14(4)5/h8-9,12-14,16,19H,7,10-11H2,1-6H3
InChIKeyPKNYTFXRJOXOCF-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline?
The IUPAC name of N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline (CID 63450960) is N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline.
What is the SMILES notation for N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline?
The canonical SMILES for N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline is CCOc1ccc(NC(CC(C)C)CC(C)C)c(C)c1.
What is the InChIKey of N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline?
The InChIKey is PKNYTFXRJOXOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-7-20-17-8-9-18(15(6)12-17)19-16(10-13(2)3)11-14(4)5/h8-9,12-14,16,19H,7,10-11H2,1-6H3.
What are the key properties of N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline?
N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline has a molecular weight of 277.45 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylheptan-4-yl)-4-ethoxy-2-methylaniline is sourced from PubChem (CID 63450960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).