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

C19H31ClN2O2 — CID 66537980

IUPACN-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)c(Cl)cc1OC(C)C
InChIInChI=1S/C19H31ClN2O2/c1-5-22-9-7-8-16(22)13-21-12-15-10-18(23-6-2)19(11-17(15)20)24-14(3)4/h10-11,14,16,21H,5-9,12-13H2,1-4H3
InChIKeyMDBAVXRIUOMOKS-UHFFFAOYSA-N
MW354.92 g/mol
LogP4.10
Rot. Bonds9

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

N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 66537980) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID66537980
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC NameN-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCN2CC)c(Cl)cc1OC(C)C
InChIInChI=1S/C19H31ClN2O2/c1-5-22-9-7-8-16(22)13-21-12-15-10-18(23-6-2)19(11-17(15)20)24-14(3)4/h10-11,14,16,21H,5-9,12-13H2,1-4H3
InChIKeyMDBAVXRIUOMOKS-UHFFFAOYSA-N
XLogP4.10
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537119
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537691
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538417
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 66538110
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538173
N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51985959
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-propan-2-yloxynaphthalen-1-yl)methyl]methanamine
CID 51985910
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213720
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627884

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 66537980) is N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCOc1cc(CNCC2CCCN2CC)c(Cl)cc1OC(C)C.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is MDBAVXRIUOMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O2/c1-5-22-9-7-8-16(22)13-21-12-15-10-18(23-6-2)19(11-17(15)20)24-14(3)4/h10-11,14,16,21H,5-9,12-13H2,1-4H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 354.92 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 66537980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).