(1S)-1-(4-bromophenyl)-N-ethoxyethanamine

C10H14BrNO — CID 163358813

IUPAC(1S)-1-(4-bromophenyl)-N-ethoxyethanamine
SMILESCCON[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C10H14BrNO/c1-3-13-12-8(2)9-4-6-10(11)7-5-9/h4-8,12H,3H2,1-2H3/t8-/m0/s1
InChIKeyVMEHEJYPIHSRLX-QMMMGPOBSA-N
MW244.13 g/mol
LogP3.05
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-ethoxyethanamine

(1S)-1-(4-bromophenyl)-N-ethoxyethanamine (PubChem CID 163358813) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-ethoxyethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-ethoxyethanamine
PubChem CID163358813
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name(1S)-1-(4-bromophenyl)-N-ethoxyethanamine
SMILESCCON[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C10H14BrNO/c1-3-13-12-8(2)9-4-6-10(11)7-5-9/h4-8,12H,3H2,1-2H3/t8-/m0/s1
InChIKeyVMEHEJYPIHSRLX-QMMMGPOBSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromophenyl)ethylamine
CID 91175
4-Bromo-alpha-methylbenzeneethanamine
CID 205668
(R)-4-bromo-alpha-methylbenzylamine
CID 853000
(S)-1-(3-bromophenyl)ethanamine
CID 9952938
(alphaS)-4-Bromo-alpha-methylbenzenemethanamine
CID 852999
(R)-1-(3-bromophenyl)ethanamine
CID 22831503
2,2,2-trichloroethyl N-[1-(4-bromophenyl)ethyl]sulfamate
CID 24761800
1-(2-Bromophenyl)ethan-1-amine
CID 3825290
2-Amino-2-(4-bromophenyl)ethanol
CID 14853193
3-Amino-3-(4-bromophenyl)propan-1-ol
CID 24729692
(1-(4-Bromophenyl)ethyl)(methyl)amine
CID 16784496
1-(4-Bromophenyl)propan-1-amine hydrochloride
CID 43810652

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-ethoxyethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-ethoxyethanamine (CID 163358813) is (1S)-1-(4-bromophenyl)-N-ethoxyethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-ethoxyethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-ethoxyethanamine is CCON[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-ethoxyethanamine?
The InChIKey is VMEHEJYPIHSRLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-3-13-12-8(2)9-4-6-10(11)7-5-9/h4-8,12H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-ethoxyethanamine?
(1S)-1-(4-bromophenyl)-N-ethoxyethanamine has a molecular weight of 244.13 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-ethoxyethanamine is sourced from PubChem (CID 163358813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).