N-(1-adamantyl)-3-bromopropanamide;hydrochloride

C13H21BrClNO — CID 19855241

IUPACN-(1-adamantyl)-3-bromopropanamide;hydrochloride
SMILESCl.O=C(CCBr)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20BrNO.ClH/c14-2-1-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-11H,1-8H2,(H,15,16);1H
InChIKeyYMUAGCVFXPKAAZ-UHFFFAOYSA-N
MW322.67 g/mol
LogP3.28
Rot. Bonds3

About N-(1-adamantyl)-3-bromopropanamide;hydrochloride

N-(1-adamantyl)-3-bromopropanamide;hydrochloride (PubChem CID 19855241) has the molecular formula C13H21BrClNO and a molecular weight of 322.67 g/mol. Its IUPAC name is N-(1-adamantyl)-3-bromopropanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantyl)-3-bromopropanamide;hydrochloride
PubChem CID19855241
Molecular FormulaC13H21BrClNO
Molecular Weight322.67 g/mol
Exact Mass321.05
IUPAC NameN-(1-adamantyl)-3-bromopropanamide;hydrochloride
SMILESCl.O=C(CCBr)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20BrNO.ClH/c14-2-1-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-11H,1-8H2,(H,15,16);1H
InChIKeyYMUAGCVFXPKAAZ-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 53.28
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-adamantyl)hexanamide
CID 4687392
N'-(1-adamantyl)-N-methylheptanediamide
CID 90206132
N-(1-adamantyl)nonanamide
CID 4685611
N,2-bis(1-adamantyl)acetamide
CID 3906383
N-(1-adamantyl)-3-(propan-2-ylamino)propanamide
CID 60852695
(2S)-5-(1-adamantylamino)-2-amino-5-oxopentanoic acid
CID 122459701
N-(1-adamantyl)-4-(propan-2-ylamino)butanamide
CID 60851272
N-[1-(1-adamantyl)ethyl]-3-bromopropanamide
CID 113385110
ethyl N-[3-(1-adamantylamino)-3-oxopropyl]carbamate
CID 38404709
(3R)-5-(1-adamantylamino)-3-methyl-5-oxopentanoate
CID 7321356
N-(1-adamantyl)-2-cyclohexylacetamide
CID 23739251
N-(1-adamantyl)-2-(dimethylaminooxy)acetamide
CID 161464424

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-bromopropanamide;hydrochloride?
The IUPAC name of N-(1-adamantyl)-3-bromopropanamide;hydrochloride (CID 19855241) is N-(1-adamantyl)-3-bromopropanamide;hydrochloride.
What is the SMILES notation for N-(1-adamantyl)-3-bromopropanamide;hydrochloride?
The canonical SMILES for N-(1-adamantyl)-3-bromopropanamide;hydrochloride is Cl.O=C(CCBr)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-bromopropanamide;hydrochloride?
The InChIKey is YMUAGCVFXPKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO.ClH/c14-2-1-12(16)15-13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-11H,1-8H2,(H,15,16);1H.
What are the key properties of N-(1-adamantyl)-3-bromopropanamide;hydrochloride?
N-(1-adamantyl)-3-bromopropanamide;hydrochloride has a molecular weight of 322.67 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-bromopropanamide;hydrochloride is sourced from PubChem (CID 19855241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).