[4-(butylaminomethyl)-2-methylphenyl] butanoate

C16H25NO2 — CID 90816784

IUPAC[4-(butylaminomethyl)-2-methylphenyl] butanoate
SMILESCCCCNCc1ccc(OC(=O)CCC)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-6-10-17-12-14-8-9-15(13(3)11-14)19-16(18)7-5-2/h8-9,11,17H,4-7,10,12H2,1-3H3
InChIKeyDHBAGSKSGNKXSV-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.59
Rot. Bonds8

About [4-(butylaminomethyl)-2-methylphenyl] butanoate

[4-(butylaminomethyl)-2-methylphenyl] butanoate (PubChem CID 90816784) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [4-(butylaminomethyl)-2-methylphenyl] butanoate.

Molecular Properties

Compound Name[4-(butylaminomethyl)-2-methylphenyl] butanoate
PubChem CID90816784
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[4-(butylaminomethyl)-2-methylphenyl] butanoate
SMILESCCCCNCc1ccc(OC(=O)CCC)c(C)c1
InChIInChI=1S/C16H25NO2/c1-4-6-10-17-12-14-8-9-15(13(3)11-14)19-16(18)7-5-2/h8-9,11,17H,4-7,10,12H2,1-3H3
InChIKeyDHBAGSKSGNKXSV-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622898
ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622846
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
N-[(4-methoxy-3-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 82942119
3-[(3,4-difluorophenyl)methylamino]propyl butanoate
CID 82532984
N-[(4-methoxy-3-methylsulfanylphenyl)methyl]butan-1-amine
CID 115625509
5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 142876363
4-decanoyloxy-3-methylbenzoic acid
CID 54398036
2-[4-(butylaminomethyl)-2-methoxyphenoxy]acetamide;hydrochloride
CID 17289414
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid
CID 10215614
2-[2-[(4-methoxy-3-methylphenyl)methylamino]ethoxy]acetamide
CID 106235776

Frequently Asked Questions

What is the IUPAC name of [4-(butylaminomethyl)-2-methylphenyl] butanoate?
The IUPAC name of [4-(butylaminomethyl)-2-methylphenyl] butanoate (CID 90816784) is [4-(butylaminomethyl)-2-methylphenyl] butanoate.
What is the SMILES notation for [4-(butylaminomethyl)-2-methylphenyl] butanoate?
The canonical SMILES for [4-(butylaminomethyl)-2-methylphenyl] butanoate is CCCCNCc1ccc(OC(=O)CCC)c(C)c1.
What is the InChIKey of [4-(butylaminomethyl)-2-methylphenyl] butanoate?
The InChIKey is DHBAGSKSGNKXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-6-10-17-12-14-8-9-15(13(3)11-14)19-16(18)7-5-2/h8-9,11,17H,4-7,10,12H2,1-3H3.
What are the key properties of [4-(butylaminomethyl)-2-methylphenyl] butanoate?
[4-(butylaminomethyl)-2-methylphenyl] butanoate has a molecular weight of 263.38 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylaminomethyl)-2-methylphenyl] butanoate is sourced from PubChem (CID 90816784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).