N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine

C13H20BrNO2 — CID 81360171

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(C)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-9(11-5-7-12(14)8-6-11)15-10(2)13(16-3)17-4/h5-10,13,15H,1-4H3/t9-,10?/m0/s1
InChIKeyNCNSPZSMBXITSA-RGURZIINSA-N
MW302.21 g/mol
LogP3.11
Rot. Bonds6

About N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine (PubChem CID 81360171) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine
PubChem CID81360171
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(C)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-9(11-5-7-12(14)8-6-11)15-10(2)13(16-3)17-4/h5-10,13,15H,1-4H3/t9-,10?/m0/s1
InChIKeyNCNSPZSMBXITSA-RGURZIINSA-N
XLogP3.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.11
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

1,1-dimethoxy-N-[(1R)-1-phenylethyl]propan-2-amine
CID 81351773
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
N-[1-(4-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43712840
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81354443
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 81359219
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
1-bromo-4-[(1S)-1-methoxyethyl]benzene
CID 51534481
N-[1-(4-bromophenyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine
CID 43720365
3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164
4-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 81355826
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine (CID 81360171) is N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine is COC(OC)C(C)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine?
The InChIKey is NCNSPZSMBXITSA-RGURZIINSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(11-5-7-12(14)8-6-11)15-10(2)13(16-3)17-4/h5-10,13,15H,1-4H3/t9-,10?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine has a molecular weight of 302.21 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-1,1-dimethoxypropan-2-amine is sourced from PubChem (CID 81360171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).