4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline

C16H28N2O — CID 103034086

IUPAC4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline
SMILESCCCN(CCC(C)(C)OC)Cc1ccc(N)cc1
InChIInChI=1S/C16H28N2O/c1-5-11-18(12-10-16(2,3)19-4)13-14-6-8-15(17)9-7-14/h6-9H,5,10-13,17H2,1-4H3
InChIKeyQRYWNYDLZHVFOW-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.30
Rot. Bonds8

About 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline

4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline (PubChem CID 103034086) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline
PubChem CID103034086
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline
SMILESCCCN(CCC(C)(C)OC)Cc1ccc(N)cc1
InChIInChI=1S/C16H28N2O/c1-5-11-18(12-10-16(2,3)19-4)13-14-6-8-15(17)9-7-14/h6-9H,5,10-13,17H2,1-4H3
InChIKeyQRYWNYDLZHVFOW-UHFFFAOYSA-N
XLogP3.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[[ethyl-(3-methoxy-3-methylbutyl)amino]methyl]aniline
CID 103034084
4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
CID 103034089
4-[[(4-methoxyphenyl)methyl-propylamino]methyl]aniline
CID 43459594
4-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
4-[[(3,5-dimethylphenyl)methyl-propylamino]methyl]aniline
CID 61029995
4-(2-methoxy-2-methylpropyl)aniline
CID 91618890
4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene
CID 171834524
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560
4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
CID 82917982
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
CID 79227841
4-[[methyl(propyl)amino]methyl]aniline
CID 23506800

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline?
The IUPAC name of 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline (CID 103034086) is 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline.
What is the SMILES notation for 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline?
The canonical SMILES for 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline is CCCN(CCC(C)(C)OC)Cc1ccc(N)cc1.
What is the InChIKey of 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline?
The InChIKey is QRYWNYDLZHVFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-5-11-18(12-10-16(2,3)19-4)13-14-6-8-15(17)9-7-14/h6-9H,5,10-13,17H2,1-4H3.
What are the key properties of 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline?
4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline has a molecular weight of 264.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline is sourced from PubChem (CID 103034086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).