4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine

C17H26ClNO3 — CID 121005500

IUPAC4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine
SMILESCCCCOc1ccc(OCCCN2CCOCC2Cl)cc1
InChIInChI=1S/C17H26ClNO3/c1-2-3-11-21-15-5-7-16(8-6-15)22-12-4-9-19-10-13-20-14-17(19)18/h5-8,17H,2-4,9-14H2,1H3
InChIKeyWXVRIZUNFITQEF-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.53
Rot. Bonds9

About 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine

4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine (PubChem CID 121005500) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine.

Molecular Properties

Compound Name4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine
PubChem CID121005500
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine
SMILESCCCCOc1ccc(OCCCN2CCOCC2Cl)cc1
InChIInChI=1S/C17H26ClNO3/c1-2-3-11-21-15-5-7-16(8-6-15)22-12-4-9-19-10-13-20-14-17(19)18/h5-8,17H,2-4,9-14H2,1H3
InChIKeyWXVRIZUNFITQEF-UHFFFAOYSA-N
XLogP3.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[2-(4-methoxyphenoxy)ethyl]morpholin-3-yl]methyl]ethanamine
CID 83101803
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
2-[4-[2-(3-ethylmorpholin-4-yl)ethoxy]phenyl]acetonitrile
CID 43613148
1-[4-[2-(4-methoxyphenoxy)ethyl]morpholin-3-yl]-N-methylmethanamine
CID 83100712
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
N-[(4-butoxyphenyl)methyl]morpholin-4-amine
CID 83012107
1-(4-butoxyphenyl)-3-morpholin-4-ylpropan-1-ol
CID 82073802
4-[3-[4-[(2S)-butan-2-yl]phenoxy]propyl]morpholine
CID 2299717
1,4-dipentoxybenzene
CID 18314717
N-[(4-butoxyphenyl)methyl]oxan-3-amine
CID 63360097
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
4-ethyl-3-(phenoxymethyl)morpholine
CID 140776542

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine?
The IUPAC name of 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine (CID 121005500) is 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine.
What is the SMILES notation for 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine?
The canonical SMILES for 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine is CCCCOc1ccc(OCCCN2CCOCC2Cl)cc1.
What is the InChIKey of 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine?
The InChIKey is WXVRIZUNFITQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO3/c1-2-3-11-21-15-5-7-16(8-6-15)22-12-4-9-19-10-13-20-14-17(19)18/h5-8,17H,2-4,9-14H2,1H3.
What are the key properties of 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine?
4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine has a molecular weight of 327.85 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butoxyphenoxy)propyl]-3-chloromorpholine is sourced from PubChem (CID 121005500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).