N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine

C12H16BrN5 — CID 62762781

IUPACN-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrN5/c1-2-6-14-8-12-15-16-17-18(12)9-10-4-3-5-11(13)7-10/h3-5,7,14H,2,6,8-9H2,1H3
InChIKeyRXXQKTUFGBOIIB-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.98
Rot. Bonds6

About N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine

N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 62762781) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine
PubChem CID62762781
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC NameN-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1Cc1cccc(Br)c1
InChIInChI=1S/C12H16BrN5/c1-2-6-14-8-12-15-16-17-18(12)9-10-4-3-5-11(13)7-10/h3-5,7,14H,2,6,8-9H2,1H3
InChIKeyRXXQKTUFGBOIIB-UHFFFAOYSA-N
XLogP1.98
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-methylphenyl)methyl]tetrazol-5-yl]methyl]ethanamine
CID 62737831
N-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62736140
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
N-[1-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085946
3-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410113
N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62761167
N-[[3-[(3-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808184
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]methanamine
CID 55109247
N-[[4-[(3-bromophenyl)methoxy]-3-pyridinyl]methyl]propan-1-amine
CID 82832297
4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
CID 61410344
N-[[1-[2-(2-fluorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine
CID 55109484
N-[[1-(3-phenylbutyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62988235

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine (CID 62762781) is N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1Cc1cccc(Br)c1.
What is the InChIKey of N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is RXXQKTUFGBOIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-2-6-14-8-12-15-16-17-18(12)9-10-4-3-5-11(13)7-10/h3-5,7,14H,2,6,8-9H2,1H3.
What are the key properties of N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 310.20 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62762781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).