N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

C17H26BrClN2 — CID 106604748

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(CC1CCCN1)C(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H26BrClN2/c1-3-4-10-21(12-15-6-5-9-20-15)13(2)16-8-7-14(18)11-17(16)19/h7-8,11,13,15,20H,3-6,9-10,12H2,1-2H3
InChIKeyISZNPGSGTZVCLQ-UHFFFAOYSA-N
MW373.77 g/mol
LogP5.02
Rot. Bonds7

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (PubChem CID 106604748) has the molecular formula C17H26BrClN2 and a molecular weight of 373.77 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
PubChem CID106604748
Molecular FormulaC17H26BrClN2
Molecular Weight373.77 g/mol
Exact Mass372.10
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(CC1CCCN1)C(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H26BrClN2/c1-3-4-10-21(12-15-6-5-9-20-15)13(2)16-8-7-14(18)11-17(16)19/h7-8,11,13,15,20H,3-6,9-10,12H2,1-2H3
InChIKeyISZNPGSGTZVCLQ-UHFFFAOYSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.77
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-N-(cyclopropylmethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106604340
N-[1-(5-chlorothiophen-2-yl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604631
N-[1-(2-bromophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603813
1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622422
N-[1-(furan-2-yl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604775
2-[1-(2-chlorophenyl)ethyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606396
N-(1-cyclopentylethyl)-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604972
1-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106605900
N-(1-pyrazin-2-ylethyl)-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604977
1-(2-bromophenyl)-N-ethyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603332
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604864
2,5-dibromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612246

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (CID 106604748) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is CCCCN(CC1CCCN1)C(C)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The InChIKey is ISZNPGSGTZVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClN2/c1-3-4-10-21(12-15-6-5-9-20-15)13(2)16-8-7-14(18)11-17(16)19/h7-8,11,13,15,20H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine has a molecular weight of 373.77 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 106604748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).