methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate

C16H24ClNO3 — CID 63056201

IUPACmethyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C16H24ClNO3/c1-12(2)10-18-11-13-9-14(17)6-7-15(13)21-8-4-5-16(19)20-3/h6-7,9,12,18H,4-5,8,10-11H2,1-3H3
InChIKeyBZKIHCJAZTXCPY-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.42
Rot. Bonds9

About methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate

methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate (PubChem CID 63056201) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate
PubChem CID63056201
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Namemethyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C16H24ClNO3/c1-12(2)10-18-11-13-9-14(17)6-7-15(13)21-8-4-5-16(19)20-3/h6-7,9,12,18H,4-5,8,10-11H2,1-3H3
InChIKeyBZKIHCJAZTXCPY-UHFFFAOYSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.42
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

N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63486010
N-[[5-chloro-2-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63057553
methyl 4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 107696219
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63058240
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303
methyl 4-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]butanoate
CID 63324887
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291343
3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
CID 102536603

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate (CID 63056201) is methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(Cl)cc1CNCC(C)C.
What is the InChIKey of methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate?
The InChIKey is BZKIHCJAZTXCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-12(2)10-18-11-13-9-14(17)6-7-15(13)21-8-4-5-16(19)20-3/h6-7,9,12,18H,4-5,8,10-11H2,1-3H3.
What are the key properties of methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate?
methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate has a molecular weight of 313.83 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 63056201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).