4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol

C14H22ClNO2 — CID 113389746

IUPAC4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol
SMILESCCNC(C)c1ccc(OCCCCO)c(Cl)c1
InChIInChI=1S/C14H22ClNO2/c1-3-16-11(2)12-6-7-14(13(15)10-12)18-9-5-4-8-17/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3
InChIKeyMPELRHTWLNDNRZ-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.16
Rot. Bonds8

About 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol

4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol (PubChem CID 113389746) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol
PubChem CID113389746
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol
SMILESCCNC(C)c1ccc(OCCCCO)c(Cl)c1
InChIInChI=1S/C14H22ClNO2/c1-3-16-11(2)12-6-7-14(13(15)10-12)18-9-5-4-8-17/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3
InChIKeyMPELRHTWLNDNRZ-UHFFFAOYSA-N
XLogP3.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702855
1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
CID 82790108
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
1-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-2-ol
CID 113389754
1-[3-chloro-4-(cyclopropylmethoxy)phenyl]-N-ethylethanamine
CID 62911548
2-[4-[1-(ethylamino)ethyl]-2-fluorophenoxy]ethanol
CID 43284900
3-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 66114114
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 63533910
3-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]propan-1-ol
CID 62073207
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol?
The IUPAC name of 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol (CID 113389746) is 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol.
What is the SMILES notation for 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol?
The canonical SMILES for 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol is CCNC(C)c1ccc(OCCCCO)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol?
The InChIKey is MPELRHTWLNDNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-3-16-11(2)12-6-7-14(13(15)10-12)18-9-5-4-8-17/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3.
What are the key properties of 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol?
4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol has a molecular weight of 271.79 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[1-(ethylamino)ethyl]phenoxy]butan-1-ol is sourced from PubChem (CID 113389746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).