ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate

C16H29FN2O — CID 145081526

IUPACethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate
SMILESCC.CNCC1CCN(Cc2ccccc2F)CC1.O
InChIInChI=1S/C14H21FN2.C2H6.H2O/c1-16-10-12-6-8-17(9-7-12)11-13-4-2-3-5-14(13)15;1-2;/h2-5,12,16H,6-11H2,1H3;1-2H3;1H2
InChIKeyJDUSXXIZYQVZLZ-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.46
Rot. Bonds4

About ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate

ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate (PubChem CID 145081526) has the molecular formula C16H29FN2O and a molecular weight of 284.42 g/mol. Its IUPAC name is ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate.

Molecular Properties

Compound Nameethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate
PubChem CID145081526
Molecular FormulaC16H29FN2O
Molecular Weight284.42 g/mol
Exact Mass284.23
IUPAC Nameethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate
SMILESCC.CNCC1CCN(Cc2ccccc2F)CC1.O
InChIInChI=1S/C14H21FN2.C2H6.H2O/c1-16-10-12-6-8-17(9-7-12)11-13-4-2-3-5-14(13)15;1-2;/h2-5,12,16H,6-11H2,1H3;1-2H3;1H2
InChIKeyJDUSXXIZYQVZLZ-UHFFFAOYSA-N
XLogP2.46
TPSA46.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922702
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55138055
N-methyl-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 63250554
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine;hydrochloride
CID 156595577
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
methane;methyl 2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 78582440
1-[1-[(2-bromo-6-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120838824
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512068
[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride
CID 90647197
1-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512142

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate?
The IUPAC name of ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate (CID 145081526) is ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate.
What is the SMILES notation for ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate?
The canonical SMILES for ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate is CC.CNCC1CCN(Cc2ccccc2F)CC1.O.
What is the InChIKey of ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate?
The InChIKey is JDUSXXIZYQVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2.C2H6.H2O/c1-16-10-12-6-8-17(9-7-12)11-13-4-2-3-5-14(13)15;1-2;/h2-5,12,16H,6-11H2,1H3;1-2H3;1H2.
What are the key properties of ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate?
ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate has a molecular weight of 284.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate is sourced from PubChem (CID 145081526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).