N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline

C16H27NO — CID 63449668

IUPACN-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline
SMILESCCC(C)C(C)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C16H27NO/c1-6-13(4)14(5)17-15-8-7-9-16(10-15)18-11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3
InChIKeyQLQHRFCTSMHXIJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.57
Rot. Bonds7

About N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline

N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline (PubChem CID 63449668) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline
PubChem CID63449668
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline
SMILESCCC(C)C(C)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C16H27NO/c1-6-13(4)14(5)17-15-8-7-9-16(10-15)18-11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3
InChIKeyQLQHRFCTSMHXIJ-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-N-[(2S,3S)-3-methylpentan-2-yl]aniline
CID 28548125
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229
2-[3-(2-methylpropoxy)anilino]propanoic acid
CID 66174540
3-(2-methylpropoxy)-N-nonan-2-ylaniline
CID 63449490
N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808411
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 61062339
N-[1-(2-methylphenyl)ethyl]-3-(2-methylpropoxy)aniline
CID 63449937
3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629546
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
N-[1-(3-fluorophenyl)ethyl]-3-(2-methylpropoxy)aniline
CID 63449892

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline?
The IUPAC name of N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline (CID 63449668) is N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline.
What is the SMILES notation for N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline?
The canonical SMILES for N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline is CCC(C)C(C)Nc1cccc(OCC(C)C)c1.
What is the InChIKey of N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline?
The InChIKey is QLQHRFCTSMHXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-13(4)14(5)17-15-8-7-9-16(10-15)18-11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3.
What are the key properties of N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline?
N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline has a molecular weight of 249.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-2-yl)-3-(2-methylpropoxy)aniline is sourced from PubChem (CID 63449668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).