[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine

C24H30ClNO3 — CID 176944268

IUPAC[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine
SMILESNCC1CCCC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)O1
InChIInChI=1S/C24H30ClNO3/c25-23-11-6-18(24-3-1-2-22(16-26)29-24)15-19(23)14-17-4-7-20(8-5-17)27-12-13-28-21-9-10-21/h4-8,11,15,21-22,24H,1-3,9-10,12-14,16,26H2
InChIKeyPJDXHYOAJBDICZ-UHFFFAOYSA-N
MW415.96 g/mol
LogP5.06
Rot. Bonds9

About [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine

[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine (PubChem CID 176944268) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine.

Molecular Properties

Compound Name[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine
PubChem CID176944268
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine
SMILESNCC1CCCC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)O1
InChIInChI=1S/C24H30ClNO3/c25-23-11-6-18(24-3-1-2-22(16-26)29-24)15-19(23)14-17-4-7-20(8-5-17)27-12-13-28-21-9-10-21/h4-8,11,15,21-22,24H,1-3,9-10,12-14,16,26H2
InChIKeyPJDXHYOAJBDICZ-UHFFFAOYSA-N
XLogP5.06
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917
4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
CID 59557755
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
CID 144747158
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182239
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 122415252
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine?
The IUPAC name of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine (CID 176944268) is [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine.
What is the SMILES notation for [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine?
The canonical SMILES for [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine is NCC1CCCC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)O1.
What is the InChIKey of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine?
The InChIKey is PJDXHYOAJBDICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO3/c25-23-11-6-18(24-3-1-2-22(16-26)29-24)15-19(23)14-17-4-7-20(8-5-17)27-12-13-28-21-9-10-21/h4-8,11,15,21-22,24H,1-3,9-10,12-14,16,26H2.
What are the key properties of [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine?
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine has a molecular weight of 415.96 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine is sourced from PubChem (CID 176944268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).