(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine

C16H17BrClNO — CID 81378313

IUPAC(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
SMILESC[C@H](NCCOc1cccc(Br)c1)c1ccccc1Cl
InChIInChI=1S/C16H17BrClNO/c1-12(15-7-2-3-8-16(15)18)19-9-10-20-14-6-4-5-13(17)11-14/h2-8,11-12,19H,9-10H2,1H3/t12-/m0/s1
InChIKeyDAZFGXQLZGKEHB-LBPRGKRZSA-N
MW354.68 g/mol
LogP4.83
Rot. Bonds6

About (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine

(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine (PubChem CID 81378313) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
PubChem CID81378313
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
SMILESC[C@H](NCCOc1cccc(Br)c1)c1ccccc1Cl
InChIInChI=1S/C16H17BrClNO/c1-12(15-7-2-3-8-16(15)18)19-9-10-20-14-6-4-5-13(17)11-14/h2-8,11-12,19H,9-10H2,1H3/t12-/m0/s1
InChIKeyDAZFGXQLZGKEHB-LBPRGKRZSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.83
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-(4-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81379643
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
N-[2-(3-bromophenoxy)ethyl]-1-pyridin-2-ylethanamine
CID 60694300
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
N-[2-(3-bromophenoxy)ethyl]-1-phenylpropan-2-amine
CID 63011429
(1R)-1-(2-chlorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]ethanamine
CID 81374457
3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
CID 113484809
N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 63478861
N-[2-(4-bromophenoxy)ethyl]-1-(2-methylphenyl)ethanamine
CID 63490336

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine?
The IUPAC name of (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine (CID 81378313) is (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine is C[C@H](NCCOc1cccc(Br)c1)c1ccccc1Cl.
What is the InChIKey of (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine?
The InChIKey is DAZFGXQLZGKEHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-12(15-7-2-3-8-16(15)18)19-9-10-20-14-6-4-5-13(17)11-14/h2-8,11-12,19H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine?
(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine has a molecular weight of 354.68 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine is sourced from PubChem (CID 81378313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).