N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide

C17H30N2O — CID 79998668

IUPACN-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESCC(CCN)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H30N2O/c1-12(4-5-18)19-14(20)17-8-13-6-15(2,10-17)9-16(3,7-13)11-17/h12-13H,4-11,18H2,1-3H3,(H,19,20)
InChIKeyYHSHZJMFHUYHBS-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.84
Rot. Bonds4

About N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide

N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide (PubChem CID 79998668) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide
PubChem CID79998668
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESCC(CCN)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H30N2O/c1-12(4-5-18)19-14(20)17-8-13-6-15(2,10-17)9-16(3,7-13)11-17/h12-13H,4-11,18H2,1-3H3,(H,19,20)
InChIKeyYHSHZJMFHUYHBS-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide (CID 79998668) is N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide is CC(CCN)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is YHSHZJMFHUYHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-12(4-5-18)19-14(20)17-8-13-6-15(2,10-17)9-16(3,7-13)11-17/h12-13H,4-11,18H2,1-3H3,(H,19,20).
What are the key properties of N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide?
N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 278.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutan-2-yl)-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 79998668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).