4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline

C16H28N2O — CID 103034089

IUPAC4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
SMILESCOC(C)(C)CCN(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C16H28N2O/c1-13(2)18(11-10-16(3,4)19-5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12,17H2,1-5H3
InChIKeyVRKALOMCYNHVTN-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.29
Rot. Bonds7

About 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline

4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline (PubChem CID 103034089) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
PubChem CID103034089
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
SMILESCOC(C)(C)CCN(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C16H28N2O/c1-13(2)18(11-10-16(3,4)19-5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12,17H2,1-5H3
InChIKeyVRKALOMCYNHVTN-UHFFFAOYSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.29
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-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
4-[[(3-methoxy-3-methylbutyl)-propylamino]methyl]aniline
CID 103034086
4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
CID 106725914
2-[2-[(4-aminophenyl)methyl-propan-2-ylamino]ethoxy]ethanol
CID 61071266
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
CID 61491169
4-(2-methoxy-2-methylpropyl)aniline
CID 91618890
4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
CID 60921385
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline?
The IUPAC name of 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline (CID 103034089) is 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline is COC(C)(C)CCN(Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline?
The InChIKey is VRKALOMCYNHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-13(2)18(11-10-16(3,4)19-5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12,17H2,1-5H3.
What are the key properties of 4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline?
4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline has a molecular weight of 264.41 g/mol, XLogP of 3.29, 7 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)-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 103034089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).