2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine

C14H20BrN5 — CID 107052967

IUPAC2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
SMILESCCNCC(Cc1ccc(Br)cc1)Cc1nnn(C)n1
InChIInChI=1S/C14H20BrN5/c1-3-16-10-12(9-14-17-19-20(2)18-14)8-11-4-6-13(15)7-5-11/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyJJRGDWCIBYZILD-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.98
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine

2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine (PubChem CID 107052967) has the molecular formula C14H20BrN5 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
PubChem CID107052967
Molecular FormulaC14H20BrN5
Molecular Weight338.25 g/mol
Exact Mass337.09
IUPAC Name2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
SMILESCCNCC(Cc1ccc(Br)cc1)Cc1nnn(C)n1
InChIInChI=1S/C14H20BrN5/c1-3-16-10-12(9-14-17-19-20(2)18-14)8-11-4-6-13(15)7-5-11/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyJJRGDWCIBYZILD-UHFFFAOYSA-N
XLogP1.98
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[(3-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052981
N-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052991
2-[(4-bromophenyl)methyl]-N-ethyl-3-(4-fluorophenyl)propan-1-amine
CID 63522958
N-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053035
2-[(4-fluorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052945
2-[(4-chlorophenyl)methyl]-N-methyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052955
2-[(4-bromophenyl)methyl]-N-ethyl-3-trimethylsilylpropan-1-amine
CID 114173520
2-[(4-bromophenyl)methyl]-N-ethyl-3-thiophen-3-ylpropan-1-amine
CID 62516264
2-[(2-methyltetrazol-5-yl)methyl]-N-propylbutan-1-amine
CID 107052925
N-ethyl-3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
CID 107053527
2-[(4-bromophenyl)methyl]-N-ethyl-4-methylhexan-1-amine
CID 63522612
2-[(4-bromophenyl)methyl]-N-ethyl-3-(3-methylphenyl)propan-1-amine
CID 63523508

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine (CID 107052967) is 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine is CCNCC(Cc1ccc(Br)cc1)Cc1nnn(C)n1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
The InChIKey is JJRGDWCIBYZILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5/c1-3-16-10-12(9-14-17-19-20(2)18-14)8-11-4-6-13(15)7-5-11/h4-7,12,16H,3,8-10H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine?
2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine is sourced from PubChem (CID 107052967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).