4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline

C16H19FN2 — CID 28802643

IUPAC4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C16H19FN2/c1-12(18)14-6-8-16(9-7-14)19(2)11-13-4-3-5-15(17)10-13/h3-10,12H,11,18H2,1-2H3/t12-/m0/s1
InChIKeyMONXJLMHKXUGQV-LBPRGKRZSA-N
MW258.34 g/mol
LogP3.48
Rot. Bonds4

About 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline

4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline (PubChem CID 28802643) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline
PubChem CID28802643
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline
SMILESC[C@H](N)c1ccc(N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C16H19FN2/c1-12(18)14-6-8-16(9-7-14)19(2)11-13-4-3-5-15(17)10-13/h3-10,12H,11,18H2,1-2H3/t12-/m0/s1
InChIKeyMONXJLMHKXUGQV-LBPRGKRZSA-N
XLogP3.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 78934700
4-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 28946499
4-(1-aminoethyl)-N-[(4-bromophenyl)methyl]-N-methylaniline
CID 61415399
N-[[4-(1-aminopropan-2-yl)phenyl]methyl]-3-fluoro-N-methylaniline
CID 105347442
4-(aminomethyl)-3-chloro-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 62945834
4-(2-aminoethyl)-N-[(3-fluorophenyl)methyl]-N,3-dimethylaniline
CID 63784239
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
2-(aminomethyl)-N-[(3-fluorophenyl)methyl]-N-methylpyridin-4-amine
CID 62300674
1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211937
4-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81274312
3-N-[(3-fluorophenyl)methyl]-3-N,2-dimethylbutane-1,3-diamine
CID 79414838
4-(aminomethyl)-N-[2-(3-fluorophenyl)ethyl]-N-methylaniline
CID 117041691

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline (CID 28802643) is 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline is C[C@H](N)c1ccc(N(C)Cc2cccc(F)c2)cc1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline?
The InChIKey is MONXJLMHKXUGQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN2/c1-12(18)14-6-8-16(9-7-14)19(2)11-13-4-3-5-15(17)10-13/h3-10,12H,11,18H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline?
4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline has a molecular weight of 258.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline is sourced from PubChem (CID 28802643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).