2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline

C18H31FN2 — CID 107870073

IUPAC2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
SMILESCC(C)CCN(CCC(C)C)c1ccc(F)cc1[C@H](C)N
InChIInChI=1S/C18H31FN2/c1-13(2)8-10-21(11-9-14(3)4)18-7-6-16(19)12-17(18)15(5)20/h6-7,12-15H,8-11,20H2,1-5H3/t15-/m0/s1
InChIKeyXWKWZKMOQLAXRH-HNNXBMFYSA-N
MW294.46 g/mol
LogP4.74
Rot. Bonds8

About 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline

2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline (PubChem CID 107870073) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
PubChem CID107870073
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
SMILESCC(C)CCN(CCC(C)C)c1ccc(F)cc1[C@H](C)N
InChIInChI=1S/C18H31FN2/c1-13(2)8-10-21(11-9-14(3)4)18-7-6-16(19)12-17(18)15(5)20/h6-7,12-15H,8-11,20H2,1-5H3/t15-/m0/s1
InChIKeyXWKWZKMOQLAXRH-HNNXBMFYSA-N
XLogP4.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
CID 107870060
2-[(1S)-1-aminoethyl]-N,N-dibutyl-4-fluoroaniline
CID 28983277
N'-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63368901
2-[(1R)-1-aminoethyl]-N-ethyl-N-(2-ethylbutyl)-4-fluoroaniline
CID 63368605
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
2-[(1R)-1-aminoethyl]-N-ethyl-4-fluoro-N-(2-methoxyethyl)aniline
CID 78934827
2-(1-aminoethyl)-N-ethyl-4-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 55010761
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112660506
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol
CID 63368684
2-N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189397
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-pentylaniline
CID 63368290

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline (CID 107870073) is 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline is CC(C)CCN(CCC(C)C)c1ccc(F)cc1[C@H](C)N.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline?
The InChIKey is XWKWZKMOQLAXRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-13(2)8-10-21(11-9-14(3)4)18-7-6-16(19)12-17(18)15(5)20/h6-7,12-15H,8-11,20H2,1-5H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline?
2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline has a molecular weight of 294.46 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline is sourced from PubChem (CID 107870073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).