N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide

C15H28BrNO — CID 106255395

IUPACN-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide
SMILESCCC(CC)(CBr)CNC(=O)C1CCCCCC1
InChIInChI=1S/C15H28BrNO/c1-3-15(4-2,11-16)12-17-14(18)13-9-7-5-6-8-10-13/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyOUHDVAQZYXGFEQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.27
Rot. Bonds6

About N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide

N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide (PubChem CID 106255395) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide
PubChem CID106255395
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide
SMILESCCC(CC)(CBr)CNC(=O)C1CCCCCC1
InChIInChI=1S/C15H28BrNO/c1-3-15(4-2,11-16)12-17-14(18)13-9-7-5-6-8-10-13/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyOUHDVAQZYXGFEQ-UHFFFAOYSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.27
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-[3-(cyclopentanecarbonylamino)-2,2-bis[(cyclopentanecarbonylamino)methyl]propyl]cyclopentanecarboxamide
CID 153313338
N-(2-amino-2-ethylbutyl)cycloheptanecarboxamide
CID 81484905
N-(2-amino-2-ethylbutyl)cycloheptanecarboxamide;hydrochloride
CID 119643055
N-(2-hydroxy-2-methylpropyl)cyclohexanecarboxamide
CID 65109688
N-propylcyclooctanecarboxamide
CID 65022755
N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide
CID 106254968
N-[(4S)-4-[(cyclobutanecarbonylamino)methyl]-4-ethyloctyl]cyclobutanecarboxamide
CID 40601025
N-[4-[(cyclobutanecarbonylamino)methyl]-4-ethyloctyl]cyclobutanecarboxamide
CID 4318608
N-propylcyclohexanecarboxamide;hydrochloride
CID 174790388
N-(3-amino-2,2-dimethylpropyl)cyclohexanecarboxamide
CID 115365726
N-[3-(bromomethyl)pentan-3-yl]cyclopentanecarboxamide
CID 114315142
N-(2-cyclopropyl-2-hydroxypropyl)cyclohexanecarboxamide
CID 90499250

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide (CID 106255395) is N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide is CCC(CC)(CBr)CNC(=O)C1CCCCCC1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide?
The InChIKey is OUHDVAQZYXGFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-3-15(4-2,11-16)12-17-14(18)13-9-7-5-6-8-10-13/h13H,3-12H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide?
N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide has a molecular weight of 318.30 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide is sourced from PubChem (CID 106255395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).