N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

C18H22BrNO — CID 106128697

IUPACN-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESO=C(NCC1CCC(Br)C1)C1C2CCc3ccccc3C21
InChIInChI=1S/C18H22BrNO/c19-13-7-5-11(9-13)10-20-18(21)17-15-8-6-12-3-1-2-4-14(12)16(15)17/h1-4,11,13,15-17H,5-10H2,(H,20,21)
InChIKeyLEHYASHLQQFTBJ-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.64
Rot. Bonds3

About N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide

N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (PubChem CID 106128697) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
PubChem CID106128697
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
SMILESO=C(NCC1CCC(Br)C1)C1C2CCc3ccccc3C21
InChIInChI=1S/C18H22BrNO/c19-13-7-5-11(9-13)10-20-18(21)17-15-8-6-12-3-1-2-4-14(12)16(15)17/h1-4,11,13,15-17H,5-10H2,(H,20,21)
InChIKeyLEHYASHLQQFTBJ-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
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-[(3-hydroxycyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106120154
N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 107848547
N-[2-(2-chloroethoxy)ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114297799
N-[3-(2-chloroethoxy)propyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106306965
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104972141
N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114316551
N-(5-chloro-4-methylpentyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106157071
N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104981049
N-(1-bromo-4-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106355224
N-(1-bromo-3-methylpentan-3-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106169448
N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114305529
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
CID 114962262

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The IUPAC name of N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide (CID 106128697) is N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The canonical SMILES for N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is O=C(NCC1CCC(Br)C1)C1C2CCc3ccccc3C21.
What is the InChIKey of N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
The InChIKey is LEHYASHLQQFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c19-13-7-5-11(9-13)10-20-18(21)17-15-8-6-12-3-1-2-4-14(12)16(15)17/h1-4,11,13,15-17H,5-10H2,(H,20,21).
What are the key properties of N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide?
N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide has a molecular weight of 348.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide is sourced from PubChem (CID 106128697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).