4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol

C17H27NO3 — CID 3105290

IUPAC4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol
SMILESCOc1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO3/c1-16(2)13-17(19,9-11-21-16)8-10-18-12-14-4-6-15(20-3)7-5-14/h4-7,18-19H,8-13H2,1-3H3
InChIKeyVQLAOBDTQBGGMF-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.49
Rot. Bonds6

About 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol

4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol (PubChem CID 3105290) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol.

Molecular Properties

Compound Name4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol
PubChem CID3105290
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol
SMILESCOc1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1
InChIInChI=1S/C17H27NO3/c1-16(2)13-17(19,9-11-21-16)8-10-18-12-14-4-6-15(20-3)7-5-14/h4-7,18-19H,8-13H2,1-3H3
InChIKeyVQLAOBDTQBGGMF-UHFFFAOYSA-N
XLogP2.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]-2,2-dimethyloxan-4-ol
CID 2902360
(2R)-2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
CID 7076904
(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
CID 7076902
N-benzyl-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethanamine
CID 42564070
1-[[(4-methoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931646
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
(4S)-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,2-dimethyloxan-4-ol
CID 753773
2-[(4-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17292349
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
N-[(4-chlorophenyl)methyl]-2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethanamine
CID 5010881

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol?
The IUPAC name of 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol (CID 3105290) is 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol.
What is the SMILES notation for 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol?
The canonical SMILES for 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol is COc1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1.
What is the InChIKey of 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol?
The InChIKey is VQLAOBDTQBGGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-16(2)13-17(19,9-11-21-16)8-10-18-12-14-4-6-15(20-3)7-5-14/h4-7,18-19H,8-13H2,1-3H3.
What are the key properties of 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol?
4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol has a molecular weight of 293.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol is sourced from PubChem (CID 3105290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).