2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol

C16H27NO2 — CID 106507309

IUPAC2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
SMILESCCCCOCCC(CN)(CO)c1cccc(C)c1
InChIInChI=1S/C16H27NO2/c1-3-4-9-19-10-8-16(12-17,13-18)15-7-5-6-14(2)11-15/h5-7,11,18H,3-4,8-10,12-13,17H2,1-2H3
InChIKeyIFXWMBMUUVLBIK-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.39
Rot. Bonds9

About 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol

2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol (PubChem CID 106507309) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
PubChem CID106507309
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
SMILESCCCCOCCC(CN)(CO)c1cccc(C)c1
InChIInChI=1S/C16H27NO2/c1-3-4-9-19-10-8-16(12-17,13-18)15-7-5-6-14(2)11-15/h5-7,11,18H,3-4,8-10,12-13,17H2,1-2H3
InChIKeyIFXWMBMUUVLBIK-UHFFFAOYSA-N
XLogP2.39
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318
2-(aminomethyl)-2-(3-fluorophenyl)-4-(3-methoxypropoxy)butan-1-ol
CID 106507132
2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol
CID 79450861
2-(aminomethyl)-4-ethoxy-2-phenylbutan-1-ol
CID 106508031
2-(aminomethyl)-3-(3-bromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507304
2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(3-methylphenyl)propan-1-ol
CID 106507337
2-(aminomethyl)-3-cyclopentyl-2-(3-methylphenyl)propan-1-ol
CID 106507357
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
2-(aminomethyl)-4-(2-methoxyethoxy)-2-(4-methylphenyl)butan-1-ol
CID 106508588
2-(aminomethyl)-2-(4-fluorophenyl)-4-propoxybutan-1-ol
CID 106505989
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
CID 79453753

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol (CID 106507309) is 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol is CCCCOCCC(CN)(CO)c1cccc(C)c1.
What is the InChIKey of 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol?
The InChIKey is IFXWMBMUUVLBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-4-9-19-10-8-16(12-17,13-18)15-7-5-6-14(2)11-15/h5-7,11,18H,3-4,8-10,12-13,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol?
2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol has a molecular weight of 265.40 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol is sourced from PubChem (CID 106507309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).