acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine

C31H42Br2N2 — CID 70241353

IUPACacetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1c(C2(Br)CCCC2)cccc1C1(Br)CCCC1)Cc1ccccc1
InChIInChI=1S/C29H39Br2N.C2H3N/c1-2-21-32(23-24-12-4-3-5-13-24)22-11-14-25-26(28(30)17-6-7-18-28)15-10-16-27(25)29(31)19-8-9-20-29;1-2-3/h3-5,10,12-13,15-16H,2,6-9,11,14,17-23H2,1H3;1H3
InChIKeyFDYSECPKJAXVBO-UHFFFAOYSA-N
MW602.50 g/mol
LogP9.39
Rot. Bonds10

About acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine

acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine (PubChem CID 70241353) has the molecular formula C31H42Br2N2 and a molecular weight of 602.50 g/mol. Its IUPAC name is acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
PubChem CID70241353
Molecular FormulaC31H42Br2N2
Molecular Weight602.50 g/mol
Exact Mass600.17
IUPAC Nameacetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1c(C2(Br)CCCC2)cccc1C1(Br)CCCC1)Cc1ccccc1
InChIInChI=1S/C29H39Br2N.C2H3N/c1-2-21-32(23-24-12-4-3-5-13-24)22-11-14-25-26(28(30)17-6-7-18-28)15-10-16-27(25)29(31)19-8-9-20-29;1-2-3/h3-5,10,12-13,15-16H,2,6-9,11,14,17-23H2,1H3;1H3
InChIKeyFDYSECPKJAXVBO-UHFFFAOYSA-N
XLogP9.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[2,6-bis(1-bromocyclobutyl)phenyl]-N-ethylpropan-1-amine
CID 70243706
N-benzyl-3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70243102
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70241812
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241698
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-benzyl-3-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241867
N-benzyl-3-[3,4-bis(1-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243808
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565
acetonitrile;N-benzyl-3-[3,4-bis(1-fluorocyclopropyl)phenyl]-N-ethylpropan-1-amine
CID 70238866
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzylpropan-1-amine
CID 10840212

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine (CID 70241353) is acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine is CC#N.CCCN(CCCc1c(C2(Br)CCCC2)cccc1C1(Br)CCCC1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is FDYSECPKJAXVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Br2N.C2H3N/c1-2-21-32(23-24-12-4-3-5-13-24)22-11-14-25-26(28(30)17-6-7-18-28)15-10-16-27(25)29(31)19-8-9-20-29;1-2-3/h3-5,10,12-13,15-16H,2,6-9,11,14,17-23H2,1H3;1H3.
What are the key properties of acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 602.50 g/mol, XLogP of 9.39, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-3-[2,6-bis(1-bromocyclopentyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 70241353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).