N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline

C20H27NO2 — CID 83961533

IUPACN-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline
SMILESCc1cccc(CNc2ccc(OC(C)C)c(OC(C)C)c2)c1
InChIInChI=1S/C20H27NO2/c1-14(2)22-19-10-9-18(12-20(19)23-15(3)4)21-13-17-8-6-7-16(5)11-17/h6-12,14-15,21H,13H2,1-5H3
InChIKeyCLURCALHHMSVRJ-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.18
Rot. Bonds7

About N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline

N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline (PubChem CID 83961533) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline
PubChem CID83961533
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline
SMILESCc1cccc(CNc2ccc(OC(C)C)c(OC(C)C)c2)c1
InChIInChI=1S/C20H27NO2/c1-14(2)22-19-10-9-18(12-20(19)23-15(3)4)21-13-17-8-6-7-16(5)11-17/h6-12,14-15,21H,13H2,1-5H3
InChIKeyCLURCALHHMSVRJ-UHFFFAOYSA-N
XLogP5.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-propan-2-yloxyaniline
CID 43739167
3-ethoxy-4-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 43729859
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
N-(2-methylpropyl)-3,4-di(propan-2-yloxy)aniline
CID 83961524
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243
5-[(3-methylphenyl)methylamino]-N-(4-propan-2-yloxyphenyl)pyridine-2-carboxamide
CID 109188570
N-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]aniline
CID 39371034
2-fluoro-4-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
CID 115123885
6-bromo-N-[(3-methylphenyl)methyl]naphthalen-2-amine
CID 81260326
2-fluoro-1-N-methyl-4-N-[(3-methylphenyl)methyl]-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679298
[3-[(3-methylphenyl)methylamino]phenyl] acetate
CID 82533297
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]phenol
CID 43742604

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline?
The IUPAC name of N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline (CID 83961533) is N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline?
The canonical SMILES for N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline is Cc1cccc(CNc2ccc(OC(C)C)c(OC(C)C)c2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline?
The InChIKey is CLURCALHHMSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-14(2)22-19-10-9-18(12-20(19)23-15(3)4)21-13-17-8-6-7-16(5)11-17/h6-12,14-15,21H,13H2,1-5H3.
What are the key properties of N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline?
N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline has a molecular weight of 313.44 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline is sourced from PubChem (CID 83961533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).