N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline

C19H30FN3O — CID 59231302

IUPACN-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline
SMILESC[C@H]1CN(c2ccc(NCC3CCC(N)CC3)cc2)C(F)[C@@H](C)O1
InChIInChI=1S/C19H30FN3O/c1-13-12-23(19(20)14(2)24-13)18-9-7-17(8-10-18)22-11-15-3-5-16(21)6-4-15/h7-10,13-16,19,22H,3-6,11-12,21H2,1-2H3/t13-,14+,15?,16?,19?/m0/s1
InChIKeyAJIDZYYIIYPCEK-DEWGNNDJSA-N
MW335.47 g/mol
LogP3.53
Rot. Bonds4

About N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline

N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline (PubChem CID 59231302) 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)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline
PubChem CID59231302
Molecular FormulaC19H30FN3O
Molecular Weight335.47 g/mol
Exact Mass335.24
IUPAC NameN-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline
SMILESC[C@H]1CN(c2ccc(NCC3CCC(N)CC3)cc2)C(F)[C@@H](C)O1
InChIInChI=1S/C19H30FN3O/c1-13-12-23(19(20)14(2)24-13)18-9-7-17(8-10-18)22-11-15-3-5-16(21)6-4-15/h7-10,13-16,19,22H,3-6,11-12,21H2,1-2H3/t13-,14+,15?,16?,19?/m0/s1
InChIKeyAJIDZYYIIYPCEK-DEWGNNDJSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline (CID 59231302) is N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline is C[C@H]1CN(c2ccc(NCC3CCC(N)CC3)cc2)C(F)[C@@H](C)O1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline?
The InChIKey is AJIDZYYIIYPCEK-DEWGNNDJSA-N. The full InChI is InChI=1S/C19H30FN3O/c1-13-12-23(19(20)14(2)24-13)18-9-7-17(8-10-18)22-11-15-3-5-16(21)6-4-15/h7-10,13-16,19,22H,3-6,11-12,21H2,1-2H3/t13-,14+,15?,16?,19?/m0/s1.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline?
N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline has a molecular weight of 335.47 g/mol, XLogP of 3.53, 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)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline is sourced from PubChem (CID 59231302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).