N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine

C23H30BrN — CID 70241140

IUPACN-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1ccc(C2CCC2Br)cc1)Cc1ccccc1
InChIInChI=1S/C23H30BrN/c1-2-16-25(18-20-7-4-3-5-8-20)17-6-9-19-10-12-21(13-11-19)22-14-15-23(22)24/h3-5,7-8,10-13,22-23H,2,6,9,14-18H2,1H3
InChIKeyVXOBLILPJHVMIY-UHFFFAOYSA-N
MW400.40 g/mol
LogP6.17
Rot. Bonds9

About N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine

N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine (PubChem CID 70241140) has the molecular formula C23H30BrN and a molecular weight of 400.40 g/mol. Its IUPAC name is N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
PubChem CID70241140
Molecular FormulaC23H30BrN
Molecular Weight400.40 g/mol
Exact Mass399.16
IUPAC NameN-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine
SMILESCCCN(CCCc1ccc(C2CCC2Br)cc1)Cc1ccccc1
InChIInChI=1S/C23H30BrN/c1-2-16-25(18-20-7-4-3-5-8-20)17-6-9-19-10-12-21(13-11-19)22-14-15-23(22)24/h3-5,7-8,10-13,22-23H,2,6,9,14-18H2,1H3
InChIKeyVXOBLILPJHVMIY-UHFFFAOYSA-N
XLogP6.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 56.17
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

N-benzyl-3-[4-(2-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243047
N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241566
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565
N-benzyl-N-ethyl-3-[4-(2-fluorocyclopentyl)phenyl]propan-1-amine
CID 70244066
N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70242553
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
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243904
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
N-benzyl-N-propylhexan-1-amine
CID 123983090
N-benzyl-N-ethyl-3-[4-(3-fluorocyclopentyl)phenyl]propan-1-amine
CID 70241767

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine (CID 70241140) is N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine is CCCN(CCCc1ccc(C2CCC2Br)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is VXOBLILPJHVMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN/c1-2-16-25(18-20-7-4-3-5-8-20)17-6-9-19-10-12-21(13-11-19)22-14-15-23(22)24/h3-5,7-8,10-13,22-23H,2,6,9,14-18H2,1H3.
What are the key properties of N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine?
N-benzyl-3-[4-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 400.40 g/mol, XLogP of 6.17, 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-(2-bromocyclobutyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 70241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).