2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine

C14H23BrN2O — CID 103225090

IUPAC2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine
SMILESCCNCC(COC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H23BrN2O/c1-4-16-9-14(11-18-3)17(2)10-12-5-7-13(15)8-6-12/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyPHWBVSQCVZVTKL-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.51
Rot. Bonds8

About 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine

2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine (PubChem CID 103225090) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine
PubChem CID103225090
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine
SMILESCCNCC(COC)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H23BrN2O/c1-4-16-9-14(11-18-3)17(2)10-12-5-7-13(15)8-6-12/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyPHWBVSQCVZVTKL-UHFFFAOYSA-N
XLogP2.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(4-chlorophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine
CID 103225027
2-N-[(4-bromophenyl)methyl]-1-N-ethyl-2-N-methylpropane-1,2-diamine
CID 62413127
3-methoxy-2-N-[(4-methoxyphenyl)methyl]-2-N-methyl-1-N-propylpropane-1,2-diamine
CID 103226082
2-N-[(4-chlorophenyl)methyl]-3-methoxy-1-N,2-N-dimethylpropane-1,2-diamine
CID 103225025
2-N-benzyl-3-methoxy-1-N,2-N-dimethylpropane-1,2-diamine
CID 103225288
3-methoxy-2-N-methyl-1-N-propyl-2-N-(thiophen-3-ylmethyl)propane-1,2-diamine
CID 103225664
2-N-[(2-bromophenyl)methyl]-3-methoxy-2-N-methyl-1-N-propylpropane-1,2-diamine
CID 103226067
1-N-ethyl-3-methoxy-2-N-methyl-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 103225819
1-N-ethyl-3-methoxy-2-N-methyl-2-N-propan-2-ylpropane-1,2-diamine
CID 103225357
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
N'-[(4-bromophenyl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62412779
N-[[4-[1-(ethylamino)propan-2-yl]phenyl]methyl]-N-methylbutan-2-amine
CID 105346750

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine (CID 103225090) is 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine is CCNCC(COC)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine?
The InChIKey is PHWBVSQCVZVTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-16-9-14(11-18-3)17(2)10-12-5-7-13(15)8-6-12/h5-8,14,16H,4,9-11H2,1-3H3.
What are the key properties of 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine?
2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine has a molecular weight of 315.26 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromophenyl)methyl]-1-N-ethyl-3-methoxy-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 103225090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).