methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate

C18H28ClNO3 — CID 18338425

IUPACmethyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate
SMILESCOC(=O)C(C)CCCCN(Cc1ccccc1)CC(O)CCl
InChIInChI=1S/C18H28ClNO3/c1-15(18(22)23-2)8-6-7-11-20(14-17(21)12-19)13-16-9-4-3-5-10-16/h3-5,9-10,15,17,21H,6-8,11-14H2,1-2H3
InChIKeyOVKAECXGGWFOOU-UHFFFAOYSA-N
MW341.88 g/mol
LogP3.07
Rot. Bonds11

About methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate

methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate (PubChem CID 18338425) has the molecular formula C18H28ClNO3 and a molecular weight of 341.88 g/mol. Its IUPAC name is methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate
PubChem CID18338425
Molecular FormulaC18H28ClNO3
Molecular Weight341.88 g/mol
Exact Mass341.18
IUPAC Namemethyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate
SMILESCOC(=O)C(C)CCCCN(Cc1ccccc1)CC(O)CCl
InChIInChI=1S/C18H28ClNO3/c1-15(18(22)23-2)8-6-7-11-20(14-17(21)12-19)13-16-9-4-3-5-10-16/h3-5,9-10,15,17,21H,6-8,11-14H2,1-2H3
InChIKeyOVKAECXGGWFOOU-UHFFFAOYSA-N
XLogP3.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
CID 11792629
4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
CID 85268457
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 51107101
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid
CID 173440308
1-[3-aminopropyl(benzyl)amino]butan-2-ol
CID 107367330
1-[benzyl(2-methoxyethyl)amino]pentan-2-ol
CID 24713640
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569
methyl 2-methyl-3-phenylpropanoate
CID 11105919
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993

Frequently Asked Questions

What is the IUPAC name of methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate?
The IUPAC name of methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate (CID 18338425) is methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate.
What is the SMILES notation for methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate?
The canonical SMILES for methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate is COC(=O)C(C)CCCCN(Cc1ccccc1)CC(O)CCl.
What is the InChIKey of methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate?
The InChIKey is OVKAECXGGWFOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO3/c1-15(18(22)23-2)8-6-7-11-20(14-17(21)12-19)13-16-9-4-3-5-10-16/h3-5,9-10,15,17,21H,6-8,11-14H2,1-2H3.
What are the key properties of methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate?
methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate has a molecular weight of 341.88 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate is sourced from PubChem (CID 18338425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).