N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine

C12H17BrN5+ — CID 123686827

IUPACN-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine
SMILESCCC[n+]1nn(C)nc1NCc1cccc(Br)c1
InChIInChI=1S/C12H17BrN5/c1-3-7-18-12(15-17(2)16-18)14-9-10-5-4-6-11(13)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,14,15,16)/q+1
InChIKeyHGYILSFPBUUZKP-UHFFFAOYSA-N
MW311.21 g/mol
LogP1.89
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine

N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine (PubChem CID 123686827) has the molecular formula C12H17BrN5+ and a molecular weight of 311.21 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine
PubChem CID123686827
Molecular FormulaC12H17BrN5+
Molecular Weight311.21 g/mol
Exact Mass310.07
IUPAC NameN-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine
SMILESCCC[n+]1nn(C)nc1NCc1cccc(Br)c1
InChIInChI=1S/C12H17BrN5/c1-3-7-18-12(15-17(2)16-18)14-9-10-5-4-6-11(13)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,14,15,16)/q+1
InChIKeyHGYILSFPBUUZKP-UHFFFAOYSA-N
XLogP1.89
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[(3-bromophenyl)methyl]-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80941793
5-N-[(3-bromophenyl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104533230
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
N-[(3-bromophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 113294190
6-bromo-N-[(3-bromophenyl)methyl]pyridin-2-amine
CID 63961950
4-N-[(3-bromophenyl)methyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80794434
N-[(3-bromophenyl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline
CID 43700172
N-[(3-bromophenyl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
CID 105362509
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 83082889
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
N-[(3-bromophenyl)methyl]-6-chloro-5-propylpyrimidin-4-amine
CID 63729624

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine (CID 123686827) is N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine is CCC[n+]1nn(C)nc1NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine?
The InChIKey is HGYILSFPBUUZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN5/c1-3-7-18-12(15-17(2)16-18)14-9-10-5-4-6-11(13)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,14,15,16)/q+1.
What are the key properties of N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine?
N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine has a molecular weight of 311.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-methyl-1-propyltetrazol-1-ium-5-amine is sourced from PubChem (CID 123686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).