N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine

C26H33Br2N — CID 70243706

IUPACN-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
SMILESCCN(CCCc1c(C2(Br)CCC2)cccc1C1(Br)CCC1)Cc1ccccc1
InChIInChI=1S/C26H33Br2N/c1-2-29(20-21-10-4-3-5-11-21)19-7-12-22-23(25(27)15-8-16-25)13-6-14-24(22)26(28)17-9-18-26/h3-6,10-11,13-14H,2,7-9,12,15-20H2,1H3
InChIKeyKMDISGSULLSDPP-UHFFFAOYSA-N
MW519.37 g/mol
LogP7.69
Rot. Bonds9

About N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine

N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine (PubChem CID 70243706) has the molecular formula C26H33Br2N and a molecular weight of 519.37 g/mol. Its IUPAC name is N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
PubChem CID70243706
Molecular FormulaC26H33Br2N
Molecular Weight519.37 g/mol
Exact Mass517.10
IUPAC NameN-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
SMILESCCN(CCCc1c(C2(Br)CCC2)cccc1C1(Br)CCC1)Cc1ccccc1
InChIInChI=1S/C26H33Br2N/c1-2-29(20-21-10-4-3-5-11-21)19-7-12-22-23(25(27)15-8-16-25)13-6-14-24(22)26(28)17-9-18-26/h3-6,10-11,13-14H,2,7-9,12,15-20H2,1H3
InChIKeyKMDISGSULLSDPP-UHFFFAOYSA-N
XLogP7.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241353
N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241867
acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
CID 70238866
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70241812
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
3-(2,6-dimethylphenyl)-N,N-diethylpropan-1-amine
CID 3024726
N-benzyl-N-[[1-(bromomethyl)cyclohexyl]methyl]ethanamine
CID 65001960
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
N-benzyl-N-ethyl-3-[4-(2-fluorocyclopentyl)phenyl]propan-1-amine
CID 70244066

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine?
The IUPAC name of N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine (CID 70243706) is N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine is CCN(CCCc1c(C2(Br)CCC2)cccc1C1(Br)CCC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine?
The InChIKey is KMDISGSULLSDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Br2N/c1-2-29(20-21-10-4-3-5-11-21)19-7-12-22-23(25(27)15-8-16-25)13-6-14-24(22)26(28)17-9-18-26/h3-6,10-11,13-14H,2,7-9,12,15-20H2,1H3.
What are the key properties of N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine?
N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine has a molecular weight of 519.37 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 70243706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).