N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline

C17H28N2O — CID 61432168

IUPACN-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(C)CC2CCCCO2)cc1
InChIInChI=1S/C17H28N2O/c1-14(2)18-12-15-7-9-16(10-8-15)19(3)13-17-6-4-5-11-20-17/h7-10,14,17-18H,4-6,11-13H2,1-3H3
InChIKeyJEWGRGFRUMOBOP-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.19
Rot. Bonds6

About N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline

N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 61432168) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
PubChem CID61432168
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(C)CC2CCCCO2)cc1
InChIInChI=1S/C17H28N2O/c1-14(2)18-12-15-7-9-16(10-8-15)19(3)13-17-6-4-5-11-20-17/h7-10,14,17-18H,4-6,11-13H2,1-3H3
InChIKeyJEWGRGFRUMOBOP-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.19
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-(ethylaminomethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 61432121
4-(aminomethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 43591832
N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63711740
N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline
CID 61432333
5-bromo-N-methyl-N-(oxan-2-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 61432414
N-[[4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62430129
N-[[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62436952
N-[[2-[[methyl(oxan-2-ylmethyl)amino]methyl]furan-3-yl]methyl]propan-2-amine
CID 62431362
N-[[6-[[methyl(oxan-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]propan-2-amine
CID 106906089
N'-methyl-N'-(oxan-2-ylmethyl)-N-propan-2-ylethane-1,2-diamine
CID 61436349
4-(aminomethyl)-N-(oxan-2-ylmethyl)-N-propan-2-ylaniline
CID 43591835
4-[(1R)-1-aminopropyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114066089

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (CID 61432168) is N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1ccc(N(C)CC2CCCCO2)cc1.
What is the InChIKey of N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is JEWGRGFRUMOBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14(2)18-12-15-7-9-16(10-8-15)19(3)13-17-6-4-5-11-20-17/h7-10,14,17-18H,4-6,11-13H2,1-3H3.
What are the key properties of N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 276.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 61432168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).