N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine

C16H29FN2O — CID 169112195

IUPACN-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CN[C@H](C)C1=CC(OCCN(C)C)=C(F)CC1
InChIInChI=1S/C16H29FN2O/c1-12(2)11-18-13(3)14-6-7-15(17)16(10-14)20-9-8-19(4)5/h10,12-13,18H,6-9,11H2,1-5H3/t13-/m1/s1
InChIKeyKTAJZAUKYDHJHT-CYBMUJFWSA-N
MW284.42 g/mol
LogP3.10
Rot. Bonds8

About N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine

N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine (PubChem CID 169112195) has the molecular formula C16H29FN2O and a molecular weight of 284.42 g/mol. Its IUPAC name is N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine
PubChem CID169112195
Molecular FormulaC16H29FN2O
Molecular Weight284.42 g/mol
Exact Mass284.23
IUPAC NameN-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CN[C@H](C)C1=CC(OCCN(C)C)=C(F)CC1
InChIInChI=1S/C16H29FN2O/c1-12(2)11-18-13(3)14-6-7-15(17)16(10-14)20-9-8-19(4)5/h10,12-13,18H,6-9,11H2,1-5H3/t13-/m1/s1
InChIKeyKTAJZAUKYDHJHT-CYBMUJFWSA-N
XLogP3.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
CID 169112958
4-propan-2-yl-5,6,7,8-tetrahydro-2H-pyrano[2,3-c]pyridine
CID 123982386
4,5-dimethyl-6-[(Z)-(5-methylideneazepan-4-ylidene)methyl]-2,3-dihydro-1,4-oxazine
CID 144249048
N-[2-(3,4-dimethylcyclohexa-1,5-dien-1-yl)oxyethyl]cyclohexanamine
CID 166648981
N-[2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxyethyl]cyclohexanamine
CID 167000986
(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine;ethane
CID 169112365
N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine
CID 169114932
(2R,3E,5E)-5-[2-(dimethylamino)propoxy]-3-methyl-N-(2-methylpropyl)hepta-3,5-dien-2-amine
CID 169112366

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine (CID 169112195) is N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine is CC(C)CN[C@H](C)C1=CC(OCCN(C)C)=C(F)CC1.
What is the InChIKey of N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine?
The InChIKey is KTAJZAUKYDHJHT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H29FN2O/c1-12(2)11-18-13(3)14-6-7-15(17)16(10-14)20-9-8-19(4)5/h10,12-13,18H,6-9,11H2,1-5H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine?
N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine has a molecular weight of 284.42 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 169112195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).