N-(6-bromohexyl)-3-methyladamantane-1-carboxamide

C18H30BrNO — CID 107847738

IUPACN-(6-bromohexyl)-3-methyladamantane-1-carboxamide
SMILESCC12CC3CC(C1)CC(C(=O)NCCCCCCBr)(C3)C2
InChIInChI=1S/C18H30BrNO/c1-17-9-14-8-15(10-17)12-18(11-14,13-17)16(21)20-7-5-3-2-4-6-19/h14-15H,2-13H2,1H3,(H,20,21)
InChIKeyLPMMXFSJOAQTDY-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.66
Rot. Bonds7

About N-(6-bromohexyl)-3-methyladamantane-1-carboxamide

N-(6-bromohexyl)-3-methyladamantane-1-carboxamide (PubChem CID 107847738) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is N-(6-bromohexyl)-3-methyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-3-methyladamantane-1-carboxamide
PubChem CID107847738
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC NameN-(6-bromohexyl)-3-methyladamantane-1-carboxamide
SMILESCC12CC3CC(C1)CC(C(=O)NCCCCCCBr)(C3)C2
InChIInChI=1S/C18H30BrNO/c1-17-9-14-8-15(10-17)12-18(11-14,13-17)16(21)20-7-5-3-2-4-6-19/h14-15H,2-13H2,1H3,(H,20,21)
InChIKeyLPMMXFSJOAQTDY-UHFFFAOYSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tricyclo(3.3.1.13,7)decane-1-carboxamide, N-(2-(diethylamino)ethyl)-, hydrochloride (1:1)
CID 212874
2-Adamantan-1-yl-N-decyl-acetamide
CID 11382033
2-(3-bromo-1-adamantyl)-N-cyclopentylacetamide
CID 3432018
2-(adamantan-1-yl)-N-methylacetamide
CID 610088
N-[2-(diethylamino)ethyl]-3,5-dimethyl-1-adamantanecarboxamide hydrochloride
CID 2850702
2-(1-adamantyl)-N-[3-[3-(3-aminopropylamino)propylamino]propyl]acetamide
CID 44346643
N-[3-[3-(3-aminopropylamino)propylamino]propyl]adamantane-1-carboxamide
CID 44346832
3-bromo-N,N-diethyladamantane-1-carboxamide
CID 3306503
Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxamide, N-(2-(dimethylamino)ethyl)-
CID 3041449
N,N'-diisopropyl-1,3-adamantanedicarboxamide
CID 2882568
N-butyladamantane-1-carboxamide
CID 585486
Ethanaminium, N-ethyl-N,N-dimethyl-2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylcarbonyl)amino)-, iodide
CID 3041450

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-3-methyladamantane-1-carboxamide?
The IUPAC name of N-(6-bromohexyl)-3-methyladamantane-1-carboxamide (CID 107847738) is N-(6-bromohexyl)-3-methyladamantane-1-carboxamide.
What is the SMILES notation for N-(6-bromohexyl)-3-methyladamantane-1-carboxamide?
The canonical SMILES for N-(6-bromohexyl)-3-methyladamantane-1-carboxamide is CC12CC3CC(C1)CC(C(=O)NCCCCCCBr)(C3)C2.
What is the InChIKey of N-(6-bromohexyl)-3-methyladamantane-1-carboxamide?
The InChIKey is LPMMXFSJOAQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-17-9-14-8-15(10-17)12-18(11-14,13-17)16(21)20-7-5-3-2-4-6-19/h14-15H,2-13H2,1H3,(H,20,21).
What are the key properties of N-(6-bromohexyl)-3-methyladamantane-1-carboxamide?
N-(6-bromohexyl)-3-methyladamantane-1-carboxamide has a molecular weight of 356.35 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-3-methyladamantane-1-carboxamide is sourced from PubChem (CID 107847738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).