acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine

C26H35BrN2 — CID 70242049

IUPACacetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC#N.CC(C)N(CCCc1ccc(C2CCC(Br)C2)cc1)Cc1ccccc1
InChIInChI=1S/C24H32BrN.C2H3N/c1-19(2)26(18-21-7-4-3-5-8-21)16-6-9-20-10-12-22(13-11-20)23-14-15-24(25)17-23;1-2-3/h3-5,7-8,10-13,19,23-24H,6,9,14-18H2,1-2H3;1H3
InChIKeyUFLJMPOFCDKBQT-UHFFFAOYSA-N
MW455.48 g/mol
LogP7.09
Rot. Bonds8

About acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine

acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine (PubChem CID 70242049) has the molecular formula C26H35BrN2 and a molecular weight of 455.48 g/mol. Its IUPAC name is acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
PubChem CID70242049
Molecular FormulaC26H35BrN2
Molecular Weight455.48 g/mol
Exact Mass454.20
IUPAC Nameacetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
SMILESCC#N.CC(C)N(CCCc1ccc(C2CCC(Br)C2)cc1)Cc1ccccc1
InChIInChI=1S/C24H32BrN.C2H3N/c1-19(2)26(18-21-7-4-3-5-8-21)16-6-9-20-10-12-22(13-11-20)23-14-15-24(25)17-23;1-2-3/h3-5,7-8,10-13,19,23-24H,6,9,14-18H2,1-2H3;1H3
InChIKeyUFLJMPOFCDKBQT-UHFFFAOYSA-N
XLogP7.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 57.09
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

acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565
N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241566
acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70242560
acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70239051
acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70242952
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
acetonitrile;N-benzyl-N-methyl-4-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70244167
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
3-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70241891
acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241698
N-benzyl-N-ethyl-3-[4-(3-fluorocyclopentyl)phenyl]propan-1-amine
CID 70241767

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine (CID 70242049) is acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine is CC#N.CC(C)N(CCCc1ccc(C2CCC(Br)C2)cc1)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is UFLJMPOFCDKBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN.C2H3N/c1-19(2)26(18-21-7-4-3-5-8-21)16-6-9-20-10-12-22(13-11-20)23-14-15-24(25)17-23;1-2-3/h3-5,7-8,10-13,19,23-24H,6,9,14-18H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine?
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 455.48 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 70242049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).