N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine

C14H20BrN5 — CID 80680534

IUPACN-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine
SMILESCCC(CC)N(CCBr)c1nnnn1-c1ccccc1
InChIInChI=1S/C14H20BrN5/c1-3-12(4-2)19(11-10-15)14-16-17-18-20(14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyNDLORAJLOOBWKX-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.05
Rot. Bonds7

About N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine

N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine (PubChem CID 80680534) has the molecular formula C14H20BrN5 and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine
PubChem CID80680534
Molecular FormulaC14H20BrN5
Molecular Weight338.25 g/mol
Exact Mass337.09
IUPAC NameN-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine
SMILESCCC(CC)N(CCBr)c1nnnn1-c1ccccc1
InChIInChI=1S/C14H20BrN5/c1-3-12(4-2)19(11-10-15)14-16-17-18-20(14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3
InChIKeyNDLORAJLOOBWKX-UHFFFAOYSA-N
XLogP3.05
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine
CID 80680191
N-(2-chloroethyl)-N-ethyl-1-phenyltetrazol-5-amine
CID 63392081
N-(2-chloroethyl)-1-phenyl-N-propyltetrazol-5-amine
CID 55184250
N-[(4-bromophenyl)methyl]-N-methyl-1-phenyltetrazol-5-amine
CID 9195075
ethyl 2-[(1-phenyltetrazol-5-yl)-propan-2-ylamino]acetate
CID 62007419
1-[methyl-(1-phenyltetrazol-5-yl)amino]propan-2-ol
CID 62333734
1-N-methyl-1-N-(1-phenyltetrazol-5-yl)propane-1,2-diamine
CID 63760949
N'-methyl-N'-(1-phenyltetrazol-5-yl)-N-propan-2-ylethane-1,2-diamine
CID 55090772
5-(2-bromobutyl)-1-phenyltetrazole
CID 63203792
3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide
CID 54992501
1-[ethyl-(1-phenyltetrazol-5-yl)amino]-2-methylpropan-2-ol
CID 79389793
N-methyl-3,3-diphenyl-N-(1-phenyltetrazol-5-yl)propanamide
CID 167971120

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine (CID 80680534) is N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine is CCC(CC)N(CCBr)c1nnnn1-c1ccccc1.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine?
The InChIKey is NDLORAJLOOBWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5/c1-3-12(4-2)19(11-10-15)14-16-17-18-20(14)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine?
N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine has a molecular weight of 338.25 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-yl-1-phenyltetrazol-5-amine is sourced from PubChem (CID 80680534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).