N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C17H27ClN2O2 — CID 2979524

IUPACN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)cc(Cl)c1OC
InChIInChI=1S/C17H27ClN2O2/c1-4-20-8-6-7-14(20)12-19-11-13-9-15(18)17(21-3)16(10-13)22-5-2/h9-10,14,19H,4-8,11-12H2,1-3H3
InChIKeyZEENNJGDHOKPNN-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.32
Rot. Bonds8

About N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 2979524) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID2979524
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)cc(Cl)c1OC
InChIInChI=1S/C17H27ClN2O2/c1-4-20-8-6-7-14(20)12-19-11-13-9-15(18)17(21-3)16(10-13)22-5-2/h9-10,14,19H,4-8,11-12H2,1-3H3
InChIKeyZEENNJGDHOKPNN-UHFFFAOYSA-N
XLogP3.32
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 2979524) is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCOc1cc(CNCC2CCCN2CC)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is ZEENNJGDHOKPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-4-20-8-6-7-14(20)12-19-11-13-9-15(18)17(21-3)16(10-13)22-5-2/h9-10,14,19H,4-8,11-12H2,1-3H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 326.87 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 2979524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).