2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride

C17H31ClNO- — CID 53313645

IUPAC2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride
SMILESCC(C)(C)CNC(CO)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C17H31NO.ClH/c1-16(2,3)11-18-15(10-19)17-7-12-4-13(8-17)6-14(5-12)9-17;/h12-15,18-19H,4-11H2,1-3H3;1H/p-1
InChIKeyVFHQPLSGRWTVAS-UHFFFAOYSA-M
MW300.89 g/mol
LogP0.20
Rot. Bonds4

About 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride

2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride (PubChem CID 53313645) has the molecular formula C17H31ClNO- and a molecular weight of 300.89 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride.

Molecular Properties

Compound Name2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride
PubChem CID53313645
Molecular FormulaC17H31ClNO-
Molecular Weight300.89 g/mol
Exact Mass300.21
IUPAC Name2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride
SMILESCC(C)(C)CNC(CO)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C17H31NO.ClH/c1-16(2,3)11-18-15(10-19)17-7-12-4-13(8-17)6-14(5-12)9-17;/h12-15,18-19H,4-11H2,1-3H3;1H/p-1
InChIKeyVFHQPLSGRWTVAS-UHFFFAOYSA-M
XLogP0.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.89
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-adamantyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63420136
2-(1-adamantyl)propan-1-ol
CID 23623999
1-(1-adamantyl)-N-propylpropan-1-amine
CID 63420045
1-(1-adamantyl)-2-tert-butylsulfonyl-N-methylethanamine
CID 64645967
2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol
CID 64614192
2-(1-adamantyl)-4-methylpentan-1-ol
CID 158610726
1-(1-adamantyl)-N-ethylhex-4-yn-1-amine
CID 104805387
1-(1-adamantyl)-3-methyl-N-propylbutan-1-amine
CID 63420224
(2R)-2-(1-adamantylmethylamino)propan-1-ol
CID 7090704
1-(1-adamantyl)-2,2-dimethylpropan-1-amine
CID 12619343
1-(1-adamantyl)-N-ethyl-2-methylsulfinylethanamine
CID 64656628
1-(1-adamantyl)-3-ethyl-N-methylpentan-1-amine
CID 82923509

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride?
The IUPAC name of 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride (CID 53313645) is 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride.
What is the SMILES notation for 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride?
The canonical SMILES for 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride is CC(C)(C)CNC(CO)C12CC3CC(CC(C3)C1)C2.[Cl-].
What is the InChIKey of 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride?
The InChIKey is VFHQPLSGRWTVAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31NO.ClH/c1-16(2,3)11-18-15(10-19)17-7-12-4-13(8-17)6-14(5-12)9-17;/h12-15,18-19H,4-11H2,1-3H3;1H/p-1.
What are the key properties of 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride?
2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride has a molecular weight of 300.89 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-(2,2-dimethylpropylamino)ethanol chloride is sourced from PubChem (CID 53313645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).