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

C17H28N2O — CID 63711740

IUPACN-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(C)CC2CCOCC2)cc1
InChIInChI=1S/C17H28N2O/c1-14(2)18-12-15-4-6-17(7-5-15)19(3)13-16-8-10-20-11-9-16/h4-7,14,16,18H,8-13H2,1-3H3
InChIKeyWFMDWIMOLXCXRP-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds6

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

N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 63711740) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
PubChem CID63711740
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1ccc(N(C)CC2CCOCC2)cc1
InChIInChI=1S/C17H28N2O/c1-14(2)18-12-15-4-6-17(7-5-15)19(3)13-16-8-10-20-11-9-16/h4-7,14,16,18H,8-13H2,1-3H3
InChIKeyWFMDWIMOLXCXRP-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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-methyl-N-(oxan-4-ylmethyl)aniline
CID 63713655
N,3-dimethyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63713320
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 61432168
4-(2-aminoethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63783781
4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711877
N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]pyridin-4-amine
CID 63707826
N-(cyclopentylmethyl)-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63630568
N-methyl-N-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]oxan-4-amine
CID 62121051
3-chloro-N-methyl-N-(oxan-4-ylmethyl)-2-[(propan-2-ylamino)methyl]aniline
CID 63711397
4-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-methylaniline
CID 63060237
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyloxan-4-amine
CID 107454373

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline (CID 63711740) is N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1ccc(N(C)CC2CCOCC2)cc1.
What is the InChIKey of N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is WFMDWIMOLXCXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14(2)18-12-15-4-6-17(7-5-15)19(3)13-16-8-10-20-11-9-16/h4-7,14,16,18H,8-13H2,1-3H3.
What are the key properties of N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline?
N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 276.42 g/mol, XLogP of 3.05, 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-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63711740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).