N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline

C19H30FN3O — CID 59230192

IUPACN-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(N)CC3)c(F)c2)C[C@H](C)O1
InChIInChI=1S/C19H30FN3O/c1-13-11-23(12-14(2)24-13)17-7-8-19(18(20)9-17)22-10-15-3-5-16(21)6-4-15/h7-9,13-16,22H,3-6,10-12,21H2,1-2H3/t13-,14+,15?,16?
InChIKeyDUTDRLRVEBTEEP-PJPHBNEVSA-N
MW335.47 g/mol
LogP3.37
Rot. Bonds4

About N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline

N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline (PubChem CID 59230192) has the molecular formula C19H30FN3O and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline
PubChem CID59230192
Molecular FormulaC19H30FN3O
Molecular Weight335.47 g/mol
Exact Mass335.24
IUPAC NameN-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(N)CC3)c(F)c2)C[C@H](C)O1
InChIInChI=1S/C19H30FN3O/c1-13-11-23(12-14(2)24-13)17-7-8-19(18(20)9-17)22-10-15-3-5-16(21)6-4-15/h7-9,13-16,22H,3-6,10-12,21H2,1-2H3/t13-,14+,15?,16?
InChIKeyDUTDRLRVEBTEEP-PJPHBNEVSA-N
XLogP3.37
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline (CID 59230192) is N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline is C[C@@H]1CN(c2ccc(NCC3CCC(N)CC3)c(F)c2)C[C@H](C)O1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline?
The InChIKey is DUTDRLRVEBTEEP-PJPHBNEVSA-N. The full InChI is InChI=1S/C19H30FN3O/c1-13-11-23(12-14(2)24-13)17-7-8-19(18(20)9-17)22-10-15-3-5-16(21)6-4-15/h7-9,13-16,22H,3-6,10-12,21H2,1-2H3/t13-,14+,15?,16?.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline?
N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline has a molecular weight of 335.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline is sourced from PubChem (CID 59230192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).