2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline

C16H27ClN2O2 — CID 62913078

IUPAC2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(CCOC)C(C)COC)c(Cl)c1
InChIInChI=1S/C16H27ClN2O2/c1-12(11-21-5)19(8-9-20-4)16-7-6-14(10-15(16)17)13(2)18-3/h6-7,10,12-13,18H,8-9,11H2,1-5H3
InChIKeyNJCGHJHBDYOWHJ-UHFFFAOYSA-N
MW314.86 g/mol
LogP3.11
Rot. Bonds9

About 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline

2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline (PubChem CID 62913078) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline
PubChem CID62913078
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(CCOC)C(C)COC)c(Cl)c1
InChIInChI=1S/C16H27ClN2O2/c1-12(11-21-5)19(8-9-20-4)16-7-6-14(10-15(16)17)13(2)18-3/h6-7,10,12-13,18H,8-9,11H2,1-5H3
InChIKeyNJCGHJHBDYOWHJ-UHFFFAOYSA-N
XLogP3.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline?
The IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline (CID 62913078) is 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline.
What is the SMILES notation for 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline?
The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline is CNC(C)c1ccc(N(CCOC)C(C)COC)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline?
The InChIKey is NJCGHJHBDYOWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-12(11-21-5)19(8-9-20-4)16-7-6-14(10-15(16)17)13(2)18-3/h6-7,10,12-13,18H,8-9,11H2,1-5H3.
What are the key properties of 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline?
2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline has a molecular weight of 314.86 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-4-[1-(methylamino)ethyl]aniline is sourced from PubChem (CID 62913078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).