N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine

C15H24FNO — CID 28702275

IUPACN-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine
SMILESCCOc1ccc([C@H](C)NCCC(C)C)cc1F
InChIInChI=1S/C15H24FNO/c1-5-18-15-7-6-13(10-14(15)16)12(4)17-9-8-11(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3/t12-/m0/s1
InChIKeyQANSIGJTELQFSQ-LBPRGKRZSA-N
MW253.36 g/mol
LogP3.92
Rot. Bonds7

About N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine

N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine (PubChem CID 28702275) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine
PubChem CID28702275
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC NameN-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine
SMILESCCOc1ccc([C@H](C)NCCC(C)C)cc1F
InChIInChI=1S/C15H24FNO/c1-5-18-15-7-6-13(10-14(15)16)12(4)17-9-8-11(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3/t12-/m0/s1
InChIKeyQANSIGJTELQFSQ-LBPRGKRZSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]pentan-1-amine
CID 29064082
N-ethyl-1-[3-fluoro-4-(3-methylbutoxy)phenyl]ethanamine
CID 43285081
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-methyloctan-1-amine
CID 43100590
N-[1-[3-fluoro-4-(2-propoxyethoxy)phenyl]ethyl]propan-1-amine
CID 63685288
3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114492396
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
N-ethyl-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 43285227
2-[4-[1-(ethylamino)ethyl]-2-fluorophenoxy]ethanol
CID 43284900
1-(4-ethoxy-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 112512391
1-[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]-2-methylbutan-2-ol
CID 114492395
N-[1-[3-fluoro-4-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285404
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine (CID 28702275) is N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine is CCOc1ccc([C@H](C)NCCC(C)C)cc1F.
What is the InChIKey of N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine?
The InChIKey is QANSIGJTELQFSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24FNO/c1-5-18-15-7-6-13(10-14(15)16)12(4)17-9-8-11(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine?
N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine has a molecular weight of 253.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 28702275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).