2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride

C18H22Cl2N2O2 — CID 21126731

IUPAC2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride
SMILESCC(C)(C(=O)OCCNCc1cccnc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H21ClN2O2.ClH/c1-18(2,15-5-7-16(19)8-6-15)17(22)23-11-10-21-13-14-4-3-9-20-12-14;/h3-9,12,21H,10-11,13H2,1-2H3;1H
InChIKeyQGMNJYQYUDUDGJ-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.77
Rot. Bonds7

About 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride

2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride (PubChem CID 21126731) has the molecular formula C18H22Cl2N2O2 and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride
PubChem CID21126731
Molecular FormulaC18H22Cl2N2O2
Molecular Weight369.29 g/mol
Exact Mass368.11
IUPAC Name2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride
SMILESCC(C)(C(=O)OCCNCc1cccnc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H21ClN2O2.ClH/c1-18(2,15-5-7-16(19)8-6-15)17(22)23-11-10-21-13-14-4-3-9-20-12-14;/h3-9,12,21H,10-11,13H2,1-2H3;1H
InChIKeyQGMNJYQYUDUDGJ-UHFFFAOYSA-N
XLogP3.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-[4-(pyridin-3-ylmethylamino)phenyl]propanoate
CID 75500018
2-methoxy-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17294523
3-[(4-chlorophenyl)methylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 109021790
2-(3,3-dimethylbutoxy)-N-(pyridin-3-ylmethyl)ethanamine
CID 66227318
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
2-[2-(2-butoxyethoxy)ethoxy]-N-(pyridin-3-ylmethyl)ethanamine
CID 104561604
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167
4-ethoxy-N-(pyridin-3-ylmethyl)butan-1-amine;hydrochloride
CID 115584514
2-(4-propoxyphenoxy)-N-(pyridin-3-ylmethyl)ethanamine
CID 60684620
2-[4-chloro-2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
CID 17054003
(2S)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 800409

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride?
The IUPAC name of 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride (CID 21126731) is 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride.
What is the SMILES notation for 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride?
The canonical SMILES for 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride is CC(C)(C(=O)OCCNCc1cccnc1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride?
The InChIKey is QGMNJYQYUDUDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2.ClH/c1-18(2,15-5-7-16(19)8-6-15)17(22)23-11-10-21-13-14-4-3-9-20-12-14;/h3-9,12,21H,10-11,13H2,1-2H3;1H.
What are the key properties of 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride?
2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride has a molecular weight of 369.29 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylamino)ethyl 2-(4-chlorophenyl)-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 21126731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).