4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline

C17H21NO — CID 721780

IUPAC4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)C)c(OCc2ccc(N)cc2)c1
InChIInChI=1S/C17H21NO/c1-12(2)16-9-4-13(3)10-17(16)19-11-14-5-7-15(18)8-6-14/h4-10,12H,11,18H2,1-3H3
InChIKeyMHVJXMZPBOXUQX-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.28
Rot. Bonds4

About 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline (PubChem CID 721780) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
PubChem CID721780
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)C)c(OCc2ccc(N)cc2)c1
InChIInChI=1S/C17H21NO/c1-12(2)16-9-4-13(3)10-17(16)19-11-14-5-7-15(18)8-6-14/h4-10,12H,11,18H2,1-3H3
InChIKeyMHVJXMZPBOXUQX-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Dianisidine
CID 8411
Benzo[b][1]benzoxepin-2-amine
CID 1382017
4-Amino-4'-methoxybiphenyl
CID 2759564
o-Dianisidine hydrochloride
CID 12309823
4-(2-Phenylphenoxy)aniline
CID 902705
4-[4-(2-Methylbutan-2-yl)phenoxy]aniline
CID 2312594
Aniline, p-(3-phenylpropoxy)-
CID 42154
4-(Phenoxymethyl)aniline
CID 12712561
2,6-Bis(1-methylethyl)-4-phenoxybenzenamine
CID 13272139
3,3'-Diethoxybiphenyl-4,4'-diamine
CID 974772
4-[[4-(2-Aminoethoxy)-2-methylphenyl]methyl]aniline
CID 118429005
Benzenamine, 4,4'-methylenebis(2-methoxy-
CID 458828

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline (CID 721780) is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline is Cc1ccc(C(C)C)c(OCc2ccc(N)cc2)c1.
What is the InChIKey of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
The InChIKey is MHVJXMZPBOXUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-12(2)16-9-4-13(3)10-17(16)19-11-14-5-7-15(18)8-6-14/h4-10,12H,11,18H2,1-3H3.
What are the key properties of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline?
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline has a molecular weight of 255.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 721780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).