N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

C18H24BrNO — CID 106169448

IUPACN-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C18H24BrNO/c1-3-18(2,10-11-19)20-17(21)16-14-9-8-12-6-4-5-7-13(12)15(14)16/h4-7,14-16H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyOJCRTHSXJMZOPU-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.03
Rot. Bonds5

About N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (PubChem CID 106169448) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
PubChem CID106169448
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCCC(C)(CCBr)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C18H24BrNO/c1-3-18(2,10-11-19)20-17(21)16-14-9-8-12-6-4-5-7-13(12)15(14)16/h4-7,14-16H,3,8-11H2,1-2H3,(H,20,21)
InChIKeyOJCRTHSXJMZOPU-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.03
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-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114316551
N-(1-bromo-4-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106355224
N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104981049
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
CID 114962262
N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114305529
N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106128697
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106156667
N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 107848547
N-(1-hydroxy-3-methylpentan-3-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 106166704
N-[(3-hydroxycyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106120154
N-(1-hydroxy-3-methoxypropan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106183853
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one
CID 115781050

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (CID 106169448) is N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is CCC(C)(CCBr)NC(=O)C1C2CCc3ccccc3C21.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The InChIKey is OJCRTHSXJMZOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-3-18(2,10-11-19)20-17(21)16-14-9-8-12-6-4-5-7-13(12)15(14)16/h4-7,14-16H,3,8-11H2,1-2H3,(H,20,21).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide has a molecular weight of 350.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is sourced from PubChem (CID 106169448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).