N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine

C10H11BrClN5 — CID 83230500

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1nn[nH]n1
InChIInChI=1S/C10H11BrClN5/c1-6(10-14-16-17-15-10)13-5-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3,(H,14,15,16,17)
InChIKeyKXPZVSXBQCPVGJ-UHFFFAOYSA-N
MW316.59 g/mol
LogP2.47
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine

N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine (PubChem CID 83230500) has the molecular formula C10H11BrClN5 and a molecular weight of 316.59 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
PubChem CID83230500
Molecular FormulaC10H11BrClN5
Molecular Weight316.59 g/mol
Exact Mass314.99
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1nn[nH]n1
InChIInChI=1S/C10H11BrClN5/c1-6(10-14-16-17-15-10)13-5-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3,(H,14,15,16,17)
InChIKeyKXPZVSXBQCPVGJ-UHFFFAOYSA-N
XLogP2.47
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 114167935
(1S)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 83230594
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 83230349
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 83230762
N-[[3-(difluoromethyl)phenyl]methyl]-1-(2H-tetrazol-5-yl)ethanamine
CID 113328734
N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 83235908
(2R)-2-[(3-bromo-4-chlorophenyl)methylamino]propan-1-ol
CID 114987242
3-[[1-(2H-tetrazol-5-yl)ethylamino]methyl]benzamide
CID 55172421
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
CID 114075416
5-bromo-2-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 60912142
1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine (CID 83230500) is N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine is CC(NCc1ccc(Cl)c(Br)c1)c1nn[nH]n1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
The InChIKey is KXPZVSXBQCPVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN5/c1-6(10-14-16-17-15-10)13-5-7-2-3-9(12)8(11)4-7/h2-4,6,13H,5H2,1H3,(H,14,15,16,17).
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine has a molecular weight of 316.59 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine is sourced from PubChem (CID 83230500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).