1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol

C22H33NO3 — CID 4801616

IUPAC1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cccc(COCC(O)CNCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H33NO3/c1-25-21-4-2-3-16(8-21)13-26-14-20(24)12-23-15-22-9-17-5-18(10-22)7-19(6-17)11-22/h2-4,8,17-20,23-24H,5-7,9-15H2,1H3
InChIKeyQKKXDSYPHQVYJX-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.38
Rot. Bonds9

About 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol

1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 4801616) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
PubChem CID4801616
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cccc(COCC(O)CNCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H33NO3/c1-25-21-4-2-3-16(8-21)13-26-14-20(24)12-23-15-22-9-17-5-18(10-22)7-19(6-17)11-22/h2-4,8,17-20,23-24H,5-7,9-15H2,1H3
InChIKeyQKKXDSYPHQVYJX-UHFFFAOYSA-N
XLogP3.38
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 43090645
1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 132585829
1-ethoxy-3-[2-(3-methoxyphenyl)ethylamino]propan-2-ol
CID 107093297
methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
CID 9450030
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107
(2R)-1-[(3-methoxyphenyl)methoxy]-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 124719155
1-(2,2-difluoroethoxymethyl)-3-methoxybenzene
CID 88878889
1-[(4-methoxyphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 170992001
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
1-[[1-(dimethylamino)cyclobutyl]methylamino]-3-phenylmethoxypropan-2-ol
CID 105416659
1-[3-(methoxymethyl)phenoxy]-3-(propylamino)propan-2-ol
CID 63986764

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol (CID 4801616) is 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol is COc1cccc(COCC(O)CNCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is QKKXDSYPHQVYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-25-21-4-2-3-16(8-21)13-26-14-20(24)12-23-15-22-9-17-5-18(10-22)7-19(6-17)11-22/h2-4,8,17-20,23-24H,5-7,9-15H2,1H3.
What are the key properties of 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 359.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 4801616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).