1-(1-adamantyl)-2-(benzylamino)propan-1-ol

C20H29NO — CID 3267642

IUPAC1-(1-adamantyl)-2-(benzylamino)propan-1-ol
SMILESCC(NCc1ccccc1)C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NO/c1-14(21-13-15-5-3-2-4-6-15)19(22)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-19,21-22H,7-13H2,1H3
InChIKeyZSBZZKBQZWSBJH-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.74
Rot. Bonds5

About 1-(1-adamantyl)-2-(benzylamino)propan-1-ol

1-(1-adamantyl)-2-(benzylamino)propan-1-ol (PubChem CID 3267642) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(benzylamino)propan-1-ol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(benzylamino)propan-1-ol
PubChem CID3267642
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name1-(1-adamantyl)-2-(benzylamino)propan-1-ol
SMILESCC(NCc1ccccc1)C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H29NO/c1-14(21-13-15-5-3-2-4-6-15)19(22)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-19,21-22H,7-13H2,1H3
InChIKeyZSBZZKBQZWSBJH-UHFFFAOYSA-N
XLogP3.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
1-(1-adamantyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 3148505
(1S)-1-(1-adamantyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 27088604
1-(1-adamantyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 18778323
(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol
CID 102486061
(1R,2S)-2-(1-adamantylmethylamino)-1-phenylpropan-1-ol
CID 10637907
2-[[1-(1-adamantyl)ethylamino]methyl]aniline
CID 66387822
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
(1S)-1-(1-adamantyl)-N-[(1-benzylindol-3-yl)methyl]ethanamine
CID 124825324
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(benzylamino)propan-1-ol?
The IUPAC name of 1-(1-adamantyl)-2-(benzylamino)propan-1-ol (CID 3267642) is 1-(1-adamantyl)-2-(benzylamino)propan-1-ol.
What is the SMILES notation for 1-(1-adamantyl)-2-(benzylamino)propan-1-ol?
The canonical SMILES for 1-(1-adamantyl)-2-(benzylamino)propan-1-ol is CC(NCc1ccccc1)C(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(benzylamino)propan-1-ol?
The InChIKey is ZSBZZKBQZWSBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO/c1-14(21-13-15-5-3-2-4-6-15)19(22)20-10-16-7-17(11-20)9-18(8-16)12-20/h2-6,14,16-19,21-22H,7-13H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(benzylamino)propan-1-ol?
1-(1-adamantyl)-2-(benzylamino)propan-1-ol has a molecular weight of 299.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(benzylamino)propan-1-ol is sourced from PubChem (CID 3267642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).