N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine

C17H27NO2 — CID 124548860

IUPACN-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine
SMILESCc1ccccc1OCCCN(C)C[C@@H]1CCCOC1
InChIInChI=1S/C17H27NO2/c1-15-7-3-4-9-17(15)20-12-6-10-18(2)13-16-8-5-11-19-14-16/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3/t16-/m0/s1
InChIKeyWRHIKDLQQNYBGV-INIZCTEOSA-N
MW277.41 g/mol
LogP3.12
Rot. Bonds7

About N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine

N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine (PubChem CID 124548860) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine
PubChem CID124548860
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine
SMILESCc1ccccc1OCCCN(C)C[C@@H]1CCCOC1
InChIInChI=1S/C17H27NO2/c1-15-7-3-4-9-17(15)20-12-6-10-18(2)13-16-8-5-11-19-14-16/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3/t16-/m0/s1
InChIKeyWRHIKDLQQNYBGV-INIZCTEOSA-N
XLogP3.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N'-methyl-1-(2-methylphenyl)-N'-(oxan-3-ylmethyl)propane-1,3-diamine
CID 63712539
4-[methyl(oxan-3-ylmethyl)amino]-1-phenylbutan-1-one
CID 63712078
N-methyl-N-[[(3S)-oxolan-3-yl]methyl]-3-phenylmethoxypropan-1-amine
CID 129398388
N-methyl-2-(2-methylphenoxy)-N-(piperidin-3-ylmethyl)ethanamine;hydrochloride
CID 119929851
4-[2-[methyl(oxan-3-ylmethyl)amino]ethoxy]aniline
CID 63726412
1-(2-ethoxyphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanol
CID 63712480
N'-methyl-N'-(oxan-3-ylmethyl)pentane-1,5-diamine
CID 63725582
N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-[(3R)-oxan-3-yl]acetamide
CID 126453786
N-[3-(2,5-dimethylphenoxy)propyl]-N-methyl-2-[(3S)-oxan-3-yl]acetamide
CID 126453785
2-[methyl-[3-(2-methylphenoxy)propyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60507252
2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanol
CID 110908229
3-[(2-methylphenoxy)methyl]oxetane
CID 116820110

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine (CID 124548860) is N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine is Cc1ccccc1OCCCN(C)C[C@@H]1CCCOC1.
What is the InChIKey of N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine?
The InChIKey is WRHIKDLQQNYBGV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO2/c1-15-7-3-4-9-17(15)20-12-6-10-18(2)13-16-8-5-11-19-14-16/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine?
N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylphenoxy)-N-[[(3S)-oxan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 124548860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).