2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol

C14H25FN2O — CID 177162163

IUPAC2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol
SMILESCC1=CC=C(N(C)CCN(C)CC(F)CO)CC1
InChIInChI=1S/C14H25FN2O/c1-12-4-6-14(7-5-12)17(3)9-8-16(2)10-13(15)11-18/h4,6,13,18H,5,7-11H2,1-3H3
InChIKeyLMIFWJNULTXVRY-UHFFFAOYSA-N
MW256.36 g/mol
LogP1.80
Rot. Bonds7

About 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol

2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol (PubChem CID 177162163) has the molecular formula C14H25FN2O and a molecular weight of 256.36 g/mol. Its IUPAC name is 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol
PubChem CID177162163
Molecular FormulaC14H25FN2O
Molecular Weight256.36 g/mol
Exact Mass256.20
IUPAC Name2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol
SMILESCC1=CC=C(N(C)CCN(C)CC(F)CO)CC1
InChIInChI=1S/C14H25FN2O/c1-12-4-6-14(7-5-12)17(3)9-8-16(2)10-13(15)11-18/h4,6,13,18H,5,7-11H2,1-3H3
InChIKeyLMIFWJNULTXVRY-UHFFFAOYSA-N
XLogP1.80
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
The IUPAC name of 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol (CID 177162163) is 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol.
What is the SMILES notation for 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
The canonical SMILES for 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol is CC1=CC=C(N(C)CCN(C)CC(F)CO)CC1.
What is the InChIKey of 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
The InChIKey is LMIFWJNULTXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN2O/c1-12-4-6-14(7-5-12)17(3)9-8-16(2)10-13(15)11-18/h4,6,13,18H,5,7-11H2,1-3H3.
What are the key properties of 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol?
2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol has a molecular weight of 256.36 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[methyl-[2-[methyl-(4-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]amino]propan-1-ol is sourced from PubChem (CID 177162163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).