N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

C17H22BrNO — CID 114316551

IUPACN-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCC(CCCBr)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H22BrNO/c1-11(5-4-10-18)19-17(20)16-14-9-8-12-6-2-3-7-13(12)15(14)16/h2-3,6-7,11,14-16H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyKNLIMKNEWXCLPP-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.64
Rot. Bonds5

About N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (PubChem CID 114316551) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
PubChem CID114316551
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC NameN-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESCC(CCCBr)NC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C17H22BrNO/c1-11(5-4-10-18)19-17(20)16-14-9-8-12-6-2-3-7-13(12)15(14)16/h2-3,6-7,11,14-16H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyKNLIMKNEWXCLPP-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.64
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-bromo-4-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106355224
N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114305529
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106156667
N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104981049
N-(5-chloro-4-methylpentyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106157071
N-(1-hydroxy-3-methoxypropan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106183853
N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106169448
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2,4-dimethylpentan-1-one
CID 114285008
N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 107848547
N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106128697
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
CID 114962262
3-(2,3-dihydro-1H-indene-1-carbonylamino)butanoic acid
CID 119221067

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The IUPAC name of N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (CID 114316551) is N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.
What is the SMILES notation for N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The canonical SMILES for N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is CC(CCCBr)NC(=O)C1C2CCc3ccccc3C21.
What is the InChIKey of N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The InChIKey is KNLIMKNEWXCLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-11(5-4-10-18)19-17(20)16-14-9-8-12-6-2-3-7-13(12)15(14)16/h2-3,6-7,11,14-16H,4-5,8-10H2,1H3,(H,19,20).
What are the key properties of N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide has a molecular weight of 336.27 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is sourced from PubChem (CID 114316551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).