N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine

C24H32BrN — CID 70241566

IUPACN-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1ccc(C2CCC(Br)C2)cc1)Cc1ccccc1
InChIInChI=1S/C24H32BrN/c1-2-16-26(19-21-7-4-3-5-8-21)17-6-9-20-10-12-22(13-11-20)23-14-15-24(25)18-23/h3-5,7-8,10-13,23-24H,2,6,9,14-19H2,1H3
InChIKeyYSSHLOOEKMDVOX-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.56
Rot. Bonds9

About N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine

N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine (PubChem CID 70241566) has the molecular formula C24H32BrN and a molecular weight of 414.43 g/mol. Its IUPAC name is N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
PubChem CID70241566
Molecular FormulaC24H32BrN
Molecular Weight414.43 g/mol
Exact Mass413.17
IUPAC NameN-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1ccc(C2CCC(Br)C2)cc1)Cc1ccccc1
InChIInChI=1S/C24H32BrN/c1-2-16-26(19-21-7-4-3-5-8-21)17-6-9-20-10-12-22(13-11-20)23-14-15-24(25)18-23/h3-5,7-8,10-13,23-24H,2,6,9,14-19H2,1H3
InChIKeyYSSHLOOEKMDVOX-UHFFFAOYSA-N
XLogP6.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.56
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-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565
N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
CID 70241140
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70242049
N-benzyl-3-[4-(2-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243047
N-benzyl-N-ethyl-3-[4-(3-fluorocyclopentyl)phenyl]propan-1-amine
CID 70241767
N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70238562
3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine
CID 70242028
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
1-(3-bromocyclohexyl)-4-propylbenzene
CID 64506484
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242607
N-benzyl-N-ethyl-3-[4-[2-(trifluoromethyl)cyclopropyl]phenyl]propan-1-amine
CID 70244102

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine (CID 70241566) is N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine is CCCN(CCCc1ccc(C2CCC(Br)C2)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is YSSHLOOEKMDVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN/c1-2-16-26(19-21-7-4-3-5-8-21)17-6-9-20-10-12-22(13-11-20)23-14-15-24(25)18-23/h3-5,7-8,10-13,23-24H,2,6,9,14-19H2,1H3.
What are the key properties of N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine?
N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 414.43 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 70241566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).