N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

C14H20BrClN2 — CID 83235176

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESClc1ccc(CNCCCN2CCCC2)cc1Br
InChIInChI=1S/C14H20BrClN2/c15-13-10-12(4-5-14(13)16)11-17-6-3-9-18-7-1-2-8-18/h4-5,10,17H,1-3,6-9,11H2
InChIKeyIDBIFYPLFNEZGT-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.68
Rot. Bonds6

About N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 83235176) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID83235176
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESClc1ccc(CNCCCN2CCCC2)cc1Br
InChIInChI=1S/C14H20BrClN2/c15-13-10-12(4-5-14(13)16)11-17-6-3-9-18-7-1-2-8-18/h4-5,10,17H,1-3,6-9,11H2
InChIKeyIDBIFYPLFNEZGT-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 5039009
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
N-[(4-chloro-3-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 113362652
N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657718
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
N-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 102615682
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115907007
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 83235176) is N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is Clc1ccc(CNCCCN2CCCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is IDBIFYPLFNEZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c15-13-10-12(4-5-14(13)16)11-17-6-3-9-18-7-1-2-8-18/h4-5,10,17H,1-3,6-9,11H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 331.69 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 83235176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).