(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine

C18H22BrNO — CID 104893814

IUPAC(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Br)ccc1OCCCCc1ccccc1
InChIInChI=1S/C18H22BrNO/c1-14(20)17-13-16(19)10-11-18(17)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14H,5-6,9,12,20H2,1H3/t14-/m1/s1
InChIKeyMKPMGGYQHQJKEO-CQSZACIVSA-N
MW348.28 g/mol
LogP4.87
Rot. Bonds7

About (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine

(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine (PubChem CID 104893814) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
PubChem CID104893814
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1cc(Br)ccc1OCCCCc1ccccc1
InChIInChI=1S/C18H22BrNO/c1-14(20)17-13-16(19)10-11-18(17)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14H,5-6,9,12,20H2,1H3/t14-/m1/s1
InChIKeyMKPMGGYQHQJKEO-CQSZACIVSA-N
XLogP4.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
CID 104893887
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939496
1-[5-fluoro-2-(2-phenylethoxy)phenyl]ethanamine
CID 43128588
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine (CID 104893814) is (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine is C[C@@H](N)c1cc(Br)ccc1OCCCCc1ccccc1.
What is the InChIKey of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine?
The InChIKey is MKPMGGYQHQJKEO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14(20)17-13-16(19)10-11-18(17)21-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14H,5-6,9,12,20H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine?
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine has a molecular weight of 348.28 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine is sourced from PubChem (CID 104893814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).