4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline

C18H30N2O — CID 63713655

IUPAC4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
SMILESCN(CC1CCOCC1)c1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O/c1-18(2,3)19-13-15-5-7-17(8-6-15)20(4)14-16-9-11-21-12-10-16/h5-8,16,19H,9-14H2,1-4H3
InChIKeyMVXDUNGEZHXJGD-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.44
Rot. Bonds5

About 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline

4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline (PubChem CID 63713655) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
PubChem CID63713655
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
SMILESCN(CC1CCOCC1)c1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O/c1-18(2,3)19-13-15-5-7-17(8-6-15)20(4)14-16-9-11-21-12-10-16/h5-8,16,19H,9-14H2,1-4H3
InChIKeyMVXDUNGEZHXJGD-UHFFFAOYSA-N
XLogP3.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-methylaniline
CID 63060237
N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63711740
4-(2-aminoethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63783781
5-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)pyrazin-2-amine
CID 107380315
N-[[4-[[cyclopentylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 63657541
4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711877
4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-yl)pyridin-2-amine
CID 62282950
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
4-[(tert-butylamino)methyl]-N,N-diethylaniline
CID 4719207
N-[[4-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 63939704
4-[(tert-butylamino)methyl]-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63631090
N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63713320

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline (CID 63713655) is 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline is CN(CC1CCOCC1)c1ccc(CNC(C)(C)C)cc1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
The InChIKey is MVXDUNGEZHXJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-18(2,3)19-13-15-5-7-17(8-6-15)20(4)14-16-9-11-21-12-10-16/h5-8,16,19H,9-14H2,1-4H3.
What are the key properties of 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline?
4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline has a molecular weight of 290.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-N-methyl-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 63713655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).