1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol

C18H25F2NO2 — CID 42837102

IUPAC1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCC(C)C)Cc1ccc(F)cc1F
InChIInChI=1S/C18H25F2NO2/c1-4-9-23-13-17(22)12-21(8-7-14(2)3)11-15-5-6-16(19)10-18(15)20/h1,5-6,10,14,17,22H,7-9,11-13H2,2-3H3
InChIKeyWRSWEAMNULQHAH-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.82
Rot. Bonds10

About 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol

1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 42837102) has the molecular formula C18H25F2NO2 and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID42837102
Molecular FormulaC18H25F2NO2
Molecular Weight325.40 g/mol
Exact Mass325.19
IUPAC Name1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCC(C)C)Cc1ccc(F)cc1F
InChIInChI=1S/C18H25F2NO2/c1-4-9-23-13-17(22)12-21(8-7-14(2)3)11-15-5-6-16(19)10-18(15)20/h1,5-6,10,14,17,22H,7-9,11-13H2,2-3H3
InChIKeyWRSWEAMNULQHAH-UHFFFAOYSA-N
XLogP2.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162622
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713954
1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007333
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713875
(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93163210
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93162626
(2S)-1-[(2,4-difluorophenyl)methyl-propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93162660
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93162625
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 129423114
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161554
[(2S)-3-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 93162641

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 42837102) is 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(CCC(C)C)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is WRSWEAMNULQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO2/c1-4-9-23-13-17(22)12-21(8-7-14(2)3)11-15-5-6-16(19)10-18(15)20/h1,5-6,10,14,17,22H,7-9,11-13H2,2-3H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 325.40 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 42837102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).