N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

C18H31Cl2NO2 — CID 2978512

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1OC.Cl
InChIInChI=1S/C18H30ClNO2.ClH/c1-8-22-16-14(19)9-13(10-15(16)21-7)11-20-18(5,6)12-17(2,3)4;/h9-10,20H,8,11-12H2,1-7H3;1H
InChIKeyPEDPGRZPPXSCBG-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.47
Rot. Bonds7

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (PubChem CID 2978512) has the molecular formula C18H31Cl2NO2 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
PubChem CID2978512
Molecular FormulaC18H31Cl2NO2
Molecular Weight364.36 g/mol
Exact Mass363.17
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1OC.Cl
InChIInChI=1S/C18H30ClNO2.ClH/c1-8-22-16-14(19)9-13(10-15(16)21-7)11-20-18(5,6)12-17(2,3)4;/h9-10,20H,8,11-12H2,1-7H3;1H
InChIKeyPEDPGRZPPXSCBG-UHFFFAOYSA-N
XLogP5.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (CID 2978512) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is CCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1OC.Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The InChIKey is PEDPGRZPPXSCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO2.ClH/c1-8-22-16-14(19)9-13(10-15(16)21-7)11-20-18(5,6)12-17(2,3)4;/h9-10,20H,8,11-12H2,1-7H3;1H.
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride has a molecular weight of 364.36 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is sourced from PubChem (CID 2978512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).