(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine

C16H18BrNO — CID 81381212

IUPAC(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
SMILESC[C@H](NCCOc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO/c1-13(14-6-5-7-15(17)12-14)18-10-11-19-16-8-3-2-4-9-16/h2-9,12-13,18H,10-11H2,1H3/t13-/m0/s1
InChIKeyRACXNBXXQVHMBK-ZDUSSCGKSA-N
MW320.23 g/mol
LogP4.18
Rot. Bonds6

About (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine

(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine (PubChem CID 81381212) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
PubChem CID81381212
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
SMILESC[C@H](NCCOc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO/c1-13(14-6-5-7-15(17)12-14)18-10-11-19-16-8-3-2-4-9-16/h2-9,12-13,18H,10-11H2,1H3/t13-/m0/s1
InChIKeyRACXNBXXQVHMBK-ZDUSSCGKSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.18
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)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
N-[2-(4-bromophenoxy)ethyl]-1-(3-chlorophenyl)ethanamine
CID 63491866
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
3-[2-(1-phenylethylamino)ethoxy]aniline
CID 112509070
(1R)-1-(3-bromophenyl)-N-[2-(2-methoxyethoxy)ethyl]ethanamine
CID 81382702
N-[2-(3-bromophenoxy)ethyl]-1-pyridin-2-ylethanamine
CID 60694300
(1S)-N-(2-phenoxyethyl)-1-pyridin-3-ylethanamine
CID 81404248
(1S)-1-(4-methylphenyl)-N-(2-phenoxyethyl)ethanamine
CID 81357239
N-[2-(4-ethoxyphenoxy)ethyl]-1-phenylethanamine
CID 112798597

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine (CID 81381212) is (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine is C[C@H](NCCOc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine?
The InChIKey is RACXNBXXQVHMBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-13(14-6-5-7-15(17)12-14)18-10-11-19-16-8-3-2-4-9-16/h2-9,12-13,18H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine?
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine has a molecular weight of 320.23 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine is sourced from PubChem (CID 81381212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).