N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine

C17H27NO2 — CID 61024592

IUPACN-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
SMILESCC(C)Cc1ccc(C(C)NCC2COCCO2)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)10-15-4-6-16(7-5-15)14(3)18-11-17-12-19-8-9-20-17/h4-7,13-14,17-18H,8-12H2,1-3H3
InChIKeyPHMLSDGFSDWGQI-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.95
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine

N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine (PubChem CID 61024592) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
PubChem CID61024592
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
SMILESCC(C)Cc1ccc(C(C)NCC2COCCO2)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)10-15-4-6-16(7-5-15)14(3)18-11-17-12-19-8-9-20-17/h4-7,13-14,17-18H,8-12H2,1-3H3
InChIKeyPHMLSDGFSDWGQI-UHFFFAOYSA-N
XLogP2.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907301
1-[4-(2-methylpropyl)phenyl]-N-(oxan-4-ylmethyl)ethanamine
CID 62385198
1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396
5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61024867
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
N-[1,4-dioxan-2-yl-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 62805613
N-(1,4-dioxan-2-ylmethyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 106757647
N-[(2-methylcyclohexyl)methyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 63455907
N-(1,4-dioxan-2-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81323082
1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 113260327

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine (CID 61024592) is N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine is CC(C)Cc1ccc(C(C)NCC2COCCO2)cc1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
The InChIKey is PHMLSDGFSDWGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)10-15-4-6-16(7-5-15)14(3)18-11-17-12-19-8-9-20-17/h4-7,13-14,17-18H,8-12H2,1-3H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine?
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine is sourced from PubChem (CID 61024592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).