N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C20H24BrN5O2S — CID 4725109

IUPACN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C20H24BrN5O2S/c1-3-28-18-13-15(12-17(21)19(18)27-2)14-22-10-7-11-29-20-23-24-25-26(20)16-8-5-4-6-9-16/h4-6,8-9,12-13,22H,3,7,10-11,14H2,1-2H3
InChIKeyRXKFTCLIVOSISG-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.10
Rot. Bonds11

About N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 4725109) has the molecular formula C20H24BrN5O2S and a molecular weight of 478.42 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID4725109
Molecular FormulaC20H24BrN5O2S
Molecular Weight478.42 g/mol
Exact Mass477.08
IUPAC NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C20H24BrN5O2S/c1-3-28-18-13-15(12-17(21)19(18)27-2)14-22-10-7-11-29-20-23-24-25-26(20)16-8-5-4-6-9-16/h4-6,8-9,12-13,22H,3,7,10-11,14H2,1-2H3
InChIKeyRXKFTCLIVOSISG-UHFFFAOYSA-N
XLogP4.10
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724727
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 29227321
2-[2-bromo-6-ethoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17333267
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333263
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212426
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 6485916
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 11948812
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725095
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725169
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 4725109) is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is RXKFTCLIVOSISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S/c1-3-28-18-13-15(12-17(21)19(18)27-2)14-22-10-7-11-29-20-23-24-25-26(20)16-8-5-4-6-9-16/h4-6,8-9,12-13,22H,3,7,10-11,14H2,1-2H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 478.42 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 4725109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).