N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C19H22BrN5OS — CID 15943348

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C19H22BrN5OS/c1-25-19(22-23-24-25)27-11-5-10-21-13-16-12-17(20)8-9-18(16)26-14-15-6-3-2-4-7-15/h2-4,6-9,12,21H,5,10-11,13-14H2,1H3
InChIKeyAAMDBHPARRHOIX-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.82
Rot. Bonds10

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 15943348) has the molecular formula C19H22BrN5OS and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID15943348
Molecular FormulaC19H22BrN5OS
Molecular Weight448.39 g/mol
Exact Mass447.07
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C19H22BrN5OS/c1-25-19(22-23-24-25)27-11-5-10-21-13-16-12-17(20)8-9-18(16)26-14-15-6-3-2-4-7-15/h2-4,6-9,12,21H,5,10-11,13-14H2,1H3
InChIKeyAAMDBHPARRHOIX-UHFFFAOYSA-N
XLogP3.82
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 15943348) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is AAMDBHPARRHOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5OS/c1-25-19(22-23-24-25)27-11-5-10-21-13-16-12-17(20)8-9-18(16)26-14-15-6-3-2-4-7-15/h2-4,6-9,12,21H,5,10-11,13-14H2,1H3.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 448.39 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 15943348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).