1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride

C16H27ClNO- — CID 53312589

IUPAC1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride
SMILESCC(C)NC(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C16H27NO.ClH/c1-10(2)17-11(3)15(18)16-7-12-4-13(8-16)6-14(5-12)9-16;/h10-14,17H,4-9H2,1-3H3;1H/p-1
InChIKeyRBNVJVSVRNSYDO-UHFFFAOYSA-M
MW284.85 g/mol
LogP0.16
Rot. Bonds4

About 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride

1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride (PubChem CID 53312589) has the molecular formula C16H27ClNO- and a molecular weight of 284.85 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride
PubChem CID53312589
Molecular FormulaC16H27ClNO-
Molecular Weight284.85 g/mol
Exact Mass284.18
IUPAC Name1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride
SMILESCC(C)NC(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C16H27NO.ClH/c1-10(2)17-11(3)15(18)16-7-12-4-13(8-16)6-14(5-12)9-16;/h10-14,17H,4-9H2,1-3H3;1H/p-1
InChIKeyRBNVJVSVRNSYDO-UHFFFAOYSA-M
XLogP0.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.85
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride?
The IUPAC name of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride (CID 53312589) is 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride.
What is the SMILES notation for 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride?
The canonical SMILES for 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride is CC(C)NC(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-].
What is the InChIKey of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride?
The InChIKey is RBNVJVSVRNSYDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27NO.ClH/c1-10(2)17-11(3)15(18)16-7-12-4-13(8-16)6-14(5-12)9-16;/h10-14,17H,4-9H2,1-3H3;1H/p-1.
What are the key properties of 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride?
1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride has a molecular weight of 284.85 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(propan-2-ylamino)propan-1-one chloride is sourced from PubChem (CID 53312589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).