N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

C17H27ClN2O — CID 106616599

IUPACN-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(CCOc1cccc(Cl)c1)CC1CCCN1
InChIInChI=1S/C17H27ClN2O/c1-2-3-10-20(14-16-7-5-9-19-16)11-12-21-17-8-4-6-15(18)13-17/h4,6,8,13,16,19H,2-3,5,7,9-12,14H2,1H3
InChIKeyYYEWVROPGSOOHO-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.57
Rot. Bonds9

About N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine

N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (PubChem CID 106616599) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
PubChem CID106616599
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
SMILESCCCCN(CCOc1cccc(Cl)c1)CC1CCCN1
InChIInChI=1S/C17H27ClN2O/c1-2-3-10-20(14-16-7-5-9-19-16)11-12-21-17-8-4-6-15(18)13-17/h4,6,8,13,16,19H,2-3,5,7,9-12,14H2,1H3
InChIKeyYYEWVROPGSOOHO-UHFFFAOYSA-N
XLogP3.57
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenoxy)-N-ethyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106614950
N-[2-(3-chlorophenoxy)ethyl]-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106617019
N-[3-(3-chlorophenoxy)propyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 119739747
2-[(3-propoxyphenyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606438
N-butyl-3-chloro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612004
N-butyl-N-[[(2R)-piperidin-2-yl]methyl]butan-1-amine
CID 28983352
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616773
N-ethyl-3-(4-fluorophenoxy)-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106614892
2-[2-(3,5-dimethylphenoxy)ethyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106618194
N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)nonan-1-amine
CID 106617543
N-[(3-propoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106602830
2-(3-chlorophenoxy)-N-methyl-N-(piperidin-3-ylmethyl)ethanamine
CID 103815664

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine (CID 106616599) is N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is CCCCN(CCOc1cccc(Cl)c1)CC1CCCN1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
The InChIKey is YYEWVROPGSOOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-2-3-10-20(14-16-7-5-9-19-16)11-12-21-17-8-4-6-15(18)13-17/h4,6,8,13,16,19H,2-3,5,7,9-12,14H2,1H3.
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine?
N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine has a molecular weight of 310.87 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 106616599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).