N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine

C22H27Cl2N — CID 70241098

IUPACN-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
SMILESCN(CCCc1ccc(C2CC(Cl)C(Cl)C2)cc1)Cc1ccccc1
InChIInChI=1S/C22H27Cl2N/c1-25(16-18-6-3-2-4-7-18)13-5-8-17-9-11-19(12-10-17)20-14-21(23)22(24)15-20/h2-4,6-7,9-12,20-22H,5,8,13-16H2,1H3
InChIKeyGYOKVHIVCCIARX-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.84
Rot. Bonds7

About N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine

N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine (PubChem CID 70241098) has the molecular formula C22H27Cl2N and a molecular weight of 376.37 g/mol. Its IUPAC name is N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
PubChem CID70241098
Molecular FormulaC22H27Cl2N
Molecular Weight376.37 g/mol
Exact Mass375.15
IUPAC NameN-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
SMILESCN(CCCc1ccc(C2CC(Cl)C(Cl)C2)cc1)Cc1ccccc1
InChIInChI=1S/C22H27Cl2N/c1-25(16-18-6-3-2-4-7-18)13-5-8-17-9-11-19(12-10-17)20-14-21(23)22(24)15-20/h2-4,6-7,9-12,20-22H,5,8,13-16H2,1H3
InChIKeyGYOKVHIVCCIARX-UHFFFAOYSA-N
XLogP5.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.84
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-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
acetonitrile;N-benzyl-3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methylpropan-1-amine
CID 70243158
N-benzyl-3-[4-(2-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243047
3-[4-(2-fluorocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243797
3-[4-(2-bromocyclopropyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243904
acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70238882
4-[4-[benzyl(methyl)amino]butyl]phenol
CID 82188000
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217
2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 43587699
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70243832
3-[4-(2,3-dibromocyclobutyl)phenyl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70238596
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-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine (CID 70241098) is N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine is CN(CCCc1ccc(C2CC(Cl)C(Cl)C2)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is GYOKVHIVCCIARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N/c1-25(16-18-6-3-2-4-7-18)13-5-8-17-9-11-19(12-10-17)20-14-21(23)22(24)15-20/h2-4,6-7,9-12,20-22H,5,8,13-16H2,1H3.
What are the key properties of N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine?
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 376.37 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 70241098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).