N-[1-(1-adamantyl)ethyl]-3-bromopropanamide

C15H24BrNO — CID 113385110

IUPACN-[1-(1-adamantyl)ethyl]-3-bromopropanamide
SMILESCC(NC(=O)CCBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-10(17-14(18)2-3-16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,2-9H2,1H3,(H,17,18)
InChIKeyNTXPYOYUUJAPIC-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.49
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3-bromopropanamide

N-[1-(1-adamantyl)ethyl]-3-bromopropanamide (PubChem CID 113385110) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-bromopropanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-bromopropanamide
PubChem CID113385110
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-bromopropanamide
SMILESCC(NC(=O)CCBr)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-10(17-14(18)2-3-16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,2-9H2,1H3,(H,17,18)
InChIKeyNTXPYOYUUJAPIC-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
N-[1-(1-adamantyl)ethyl]-2-(carbamoylamino)acetamide
CID 18168654
2-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 115569418
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771959
N-[(1S)-1-(1-adamantyl)ethyl]-2-cyclopentylsulfanylacetamide
CID 7395653
N-[1-(1-adamantyl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107019798
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
CID 7068856
1-[1-(1-adamantyl)ethyl]-3-(3-oxobutyl)urea
CID 108895013
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863390

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-bromopropanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-bromopropanamide (CID 113385110) is N-[1-(1-adamantyl)ethyl]-3-bromopropanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-bromopropanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-bromopropanamide is CC(NC(=O)CCBr)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-bromopropanamide?
The InChIKey is NTXPYOYUUJAPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-10(17-14(18)2-3-16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,2-9H2,1H3,(H,17,18).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-bromopropanamide?
N-[1-(1-adamantyl)ethyl]-3-bromopropanamide has a molecular weight of 314.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-bromopropanamide is sourced from PubChem (CID 113385110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).