3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline

C16H26N2O — CID 43591946

IUPAC3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(Cc1cccc(N)c1)CC1CCCCO1
InChIInChI=1S/C16H26N2O/c1-13(2)18(12-16-8-3-4-9-19-16)11-14-6-5-7-15(17)10-14/h5-7,10,13,16H,3-4,8-9,11-12,17H2,1-2H3
InChIKeyIRYPGMFHKSMTAN-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.05
Rot. Bonds5

About 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline

3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline (PubChem CID 43591946) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
PubChem CID43591946
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(Cc1cccc(N)c1)CC1CCCCO1
InChIInChI=1S/C16H26N2O/c1-13(2)18(12-16-8-3-4-9-19-16)11-14-6-5-7-15(17)10-14/h5-7,10,13,16H,3-4,8-9,11-12,17H2,1-2H3
InChIKeyIRYPGMFHKSMTAN-UHFFFAOYSA-N
XLogP3.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[[(2R)-oxan-2-yl]methyl-propan-2-ylamino]methyl]aniline
CID 93204540
2-(3-aminophenyl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
CID 62498545
N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide
CID 55175662
3-(3-aminophenyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
CID 61436237
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
3-[1-(oxan-2-ylmethoxy)ethyl]aniline
CID 61262580
3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431933
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
N-[(3-aminophenyl)methyl]-N-propan-2-yloxolan-3-amine
CID 63558781
4-(aminomethyl)-N-(oxan-2-ylmethyl)-N-propan-2-ylaniline
CID 43591835
3-[3-(oxan-2-ylmethylamino)propyl]aniline
CID 115341975
N-[[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62436952

Frequently Asked Questions

What is the IUPAC name of 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline (CID 43591946) is 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline is CC(C)N(Cc1cccc(N)c1)CC1CCCCO1.
What is the InChIKey of 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline?
The InChIKey is IRYPGMFHKSMTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)18(12-16-8-3-4-9-19-16)11-14-6-5-7-15(17)10-14/h5-7,10,13,16H,3-4,8-9,11-12,17H2,1-2H3.
What are the key properties of 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline?
3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline has a molecular weight of 262.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 43591946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).