4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol

C16H23NO2 — CID 111448736

IUPAC4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol
SMILESC#CCOc1ccc(CNCC(C)CC(C)O)cc1
InChIInChI=1S/C16H23NO2/c1-4-9-19-16-7-5-15(6-8-16)12-17-11-13(2)10-14(3)18/h1,5-8,13-14,17-18H,9-12H2,2-3H3
InChIKeyBERDTJNRBRZPKR-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.20
Rot. Bonds8

About 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol

4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol (PubChem CID 111448736) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol
PubChem CID111448736
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol
SMILESC#CCOc1ccc(CNCC(C)CC(C)O)cc1
InChIInChI=1S/C16H23NO2/c1-4-9-19-16-7-5-15(6-8-16)12-17-11-13(2)10-14(3)18/h1,5-8,13-14,17-18H,9-12H2,2-3H3
InChIKeyBERDTJNRBRZPKR-UHFFFAOYSA-N
XLogP2.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(3-prop-2-ynoxyphenyl)methylamino]propan-2-ol
CID 94074486
1-(furan-2-yl)-2-[(4-prop-2-ynoxyphenyl)methylamino]ethanol
CID 111579038
2-[(4-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 115656403
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
N-[(4-but-2-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 55146246
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
1-[(4-ethoxyphenyl)methylamino]-4-methylpentan-2-ol
CID 103631774
1-[[4-(2-methylprop-2-enoxy)phenyl]methylamino]propan-2-ol
CID 54849083
1-[(4-prop-2-enoxyphenyl)methylamino]propan-2-ol;hydrochloride
CID 17290477
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790
5-[[4-(benzimidazol-1-yl)phenyl]methylamino]-4-methylpentan-2-ol
CID 111448746

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol?
The IUPAC name of 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol (CID 111448736) is 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol?
The canonical SMILES for 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol is C#CCOc1ccc(CNCC(C)CC(C)O)cc1.
What is the InChIKey of 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol?
The InChIKey is BERDTJNRBRZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-9-19-16-7-5-15(6-8-16)12-17-11-13(2)10-14(3)18/h1,5-8,13-14,17-18H,9-12H2,2-3H3.
What are the key properties of 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol?
4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol has a molecular weight of 261.36 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-prop-2-ynoxyphenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 111448736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).