2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol

C17H28ClNO3 — CID 2217251

IUPAC2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCCCCOc1c(Cl)cc(CNC(C)(C)CO)cc1OCC
InChIInChI=1S/C17H28ClNO3/c1-5-7-8-22-16-14(18)9-13(10-15(16)21-6-2)11-19-17(3,4)12-20/h9-10,19-20H,5-8,11-12H2,1-4H3
InChIKeyMKNGOCGJZZHOPN-UHFFFAOYSA-N
MW329.87 g/mol
LogP3.78
Rot. Bonds10

About 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol

2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol (PubChem CID 2217251) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol
PubChem CID2217251
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Name2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCCCCOc1c(Cl)cc(CNC(C)(C)CO)cc1OCC
InChIInChI=1S/C17H28ClNO3/c1-5-7-8-22-16-14(18)9-13(10-15(16)21-6-2)11-19-17(3,4)12-20/h9-10,19-20H,5-8,11-12H2,1-4H3
InChIKeyMKNGOCGJZZHOPN-UHFFFAOYSA-N
XLogP3.78
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-{[4-(Allyloxy)-3-chloro-5-ethoxyphenyl]carbonothioyl}pyrrolidine
CID 2219423
N-(3-chloro-5-ethoxy-4-propoxybenzyl)-1-butanamine hydrochloride
CID 2962384
N-{3-chloro-4-[(2-chlorobenzyl)oxy]-5-methoxybenzyl}cyclopentanamine hydrochloride
CID 2962400
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2,4,4-trimethyl-2-pentanamine hydrochloride
CID 2978512
[3-(3-Chloro-5-methoxy-4-octyloxy-benzylamino)-propyl]-phosphonic acid
CID 10173327
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine
CID 4715615
2-[(3-Chloro-4-ethoxy-5-methoxybenzyl)amino]-1-phenylethanol
CID 2996938
N-[4-(benzyloxy)-3-chloro-5-ethoxybenzyl]cyclopentanamine hydrochloride
CID 2950681
2-({3-Chloro-4-[(2,4-dichlorobenzyl)oxy]-5-methoxybenzyl}amino)ethanol hydrochloride
CID 2951020
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2-methyl-1-propanamine hydrochloride
CID 2959475
2-[(3-Chloro-4-ethoxy-5-methoxybenzyl)amino]-1-phenyl-1-propanol hydrochloride
CID 2979607
2-[(3-Chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 2979608

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol (CID 2217251) is 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol is CCCCOc1c(Cl)cc(CNC(C)(C)CO)cc1OCC.
What is the InChIKey of 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol?
The InChIKey is MKNGOCGJZZHOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO3/c1-5-7-8-22-16-14(18)9-13(10-15(16)21-6-2)11-19-17(3,4)12-20/h9-10,19-20H,5-8,11-12H2,1-4H3.
What are the key properties of 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol?
2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol has a molecular weight of 329.87 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 2217251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).