N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline

C21H29NO — CID 144784724

IUPACN,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline
SMILESCCCC(C)c1ccc(OCc2c(C)cccc2NC)c(C)c1
InChIInChI=1S/C21H29NO/c1-6-8-15(2)18-11-12-21(17(4)13-18)23-14-19-16(3)9-7-10-20(19)22-5/h7,9-13,15,22H,6,8,14H2,1-5H3
InChIKeyMITINDCSZAEMHZ-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.83
Rot. Bonds7

About N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline

N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline (PubChem CID 144784724) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound NameN,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline
PubChem CID144784724
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline
SMILESCCCC(C)c1ccc(OCc2c(C)cccc2NC)c(C)c1
InChIInChI=1S/C21H29NO/c1-6-8-15(2)18-11-12-21(17(4)13-18)23-14-19-16(3)9-7-10-20(19)22-5/h7,9-13,15,22H,6,8,14H2,1-5H3
InChIKeyMITINDCSZAEMHZ-UHFFFAOYSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 129110182
N,3-dimethyl-2-[(2-methyl-4-phenoxyphenoxy)methyl]aniline
CID 144784982
[3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenyl]-phenylmethanone
CID 144659514
formohydrazide;3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenol
CID 144784892
N,3-dimethyl-2-(3-methylhexyl)aniline
CID 70562888
3-methoxy-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144738896
N,3-dimethyl-2-[[2-methyl-4-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)phenoxy]methyl]aniline
CID 144799577
3-chloro-2-[(4-fluoro-2-methylphenoxy)methyl]-N-methylaniline
CID 144932971
3-fluoro-N-methyl-2-[(2-methylphenoxy)methyl]aniline
CID 144784976
2-[[4-(5-chloro-2-pyridinyl)-2-methylphenoxy]methyl]-N,3-dimethylaniline;formohydrazide
CID 144772924
N,3-dimethyl-2-[(3-methyl-2-pyridinyl)oxymethyl]aniline
CID 144784540
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]carbamothioate
CID 126587842

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline?
The IUPAC name of N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline (CID 144784724) is N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline is CCCC(C)c1ccc(OCc2c(C)cccc2NC)c(C)c1.
What is the InChIKey of N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline?
The InChIKey is MITINDCSZAEMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-6-8-15(2)18-11-12-21(17(4)13-18)23-14-19-16(3)9-7-10-20(19)22-5/h7,9-13,15,22H,6,8,14H2,1-5H3.
What are the key properties of N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline?
N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline has a molecular weight of 311.47 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-[(2-methyl-4-pentan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 144784724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).