N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine

C14H22BrNO2 — CID 79548377

IUPACN-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CNC(C)c1ccc(Br)cc1)OCC
InChIInChI=1S/C14H22BrNO2/c1-4-17-14(18-5-2)10-16-11(3)12-6-8-13(15)9-7-12/h6-9,11,14,16H,4-5,10H2,1-3H3
InChIKeyKLKIAHXFXVMYFQ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.50
Rot. Bonds8

About N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine

N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine (PubChem CID 79548377) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine
PubChem CID79548377
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CNC(C)c1ccc(Br)cc1)OCC
InChIInChI=1S/C14H22BrNO2/c1-4-17-14(18-5-2)10-16-11(3)12-6-8-13(15)9-7-12/h6-9,11,14,16H,4-5,10H2,1-3H3
InChIKeyKLKIAHXFXVMYFQ-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-(2,2-diethoxyethyl)propan-1-amine
CID 79548028
2,2-diethoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]ethanamine
CID 79538272
2,2-diethoxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]ethanamine
CID 79537975
N-[1-(3,4-dichlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548546
(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
ethyl 3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359959
N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-2,2-diethoxyethanamine
CID 79538274
1-[1-(4-bromophenyl)ethylamino]pentan-2-ol
CID 111755561
2,2-diethoxy-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]ethanamine
CID 83075998
2-ethoxy-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 115724375
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81359638

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine (CID 79548377) is N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine is CCOC(CNC(C)c1ccc(Br)cc1)OCC.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine?
The InChIKey is KLKIAHXFXVMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-17-14(18-5-2)10-16-11(3)12-6-8-13(15)9-7-12/h6-9,11,14,16H,4-5,10H2,1-3H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine?
N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine has a molecular weight of 316.24 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 79548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).