methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate

C14H20ClNO3 — CID 60860664

IUPACmethyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate
SMILESCOC(=O)CCCCC(N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-18-13-8-7-10(9-11(13)15)12(16)5-3-4-6-14(17)19-2/h7-9,12H,3-6,16H2,1-2H3
InChIKeyGCDQFAWGTDBFBU-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.08
Rot. Bonds7

About methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate

methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate (PubChem CID 60860664) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate
PubChem CID60860664
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namemethyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate
SMILESCOC(=O)CCCCC(N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-18-13-8-7-10(9-11(13)15)12(16)5-3-4-6-14(17)19-2/h7-9,12H,3-6,16H2,1-2H3
InChIKeyGCDQFAWGTDBFBU-UHFFFAOYSA-N
XLogP3.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.08
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

ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618
5-amino-5-(3-chloro-4-methoxyphenyl)pentanamide
CID 54927664
5-amino-5-(3-chloro-4-methoxyphenyl)pentan-2-one
CID 116940666
1-(3-chloro-4-methoxyphenyl)pentan-1-amine
CID 43130948
methyl 5-amino-5-(3-chloro-4-methoxyphenyl)-3-methylpentanoate
CID 62941825
ethyl 6-amino-6-(3,4-dimethoxyphenyl)hexanoate
CID 60860322
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
CID 116940192
(2R)-2-amino-2-(3-chloro-4-methoxyphenyl)ethanol
CID 42579768
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate?
The IUPAC name of methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate (CID 60860664) is methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate.
What is the SMILES notation for methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate?
The canonical SMILES for methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate is COC(=O)CCCCC(N)c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate?
The InChIKey is GCDQFAWGTDBFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-18-13-8-7-10(9-11(13)15)12(16)5-3-4-6-14(17)19-2/h7-9,12H,3-6,16H2,1-2H3.
What are the key properties of methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate?
methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate has a molecular weight of 285.77 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-6-(3-chloro-4-methoxyphenyl)hexanoate is sourced from PubChem (CID 60860664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).