N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C16H24BrN5O2S — CID 66537135

IUPACN-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCCOc1c(OC)ccc(Br)c1CNCCCSc1nnnn1C
InChIInChI=1S/C16H24BrN5O2S/c1-4-9-24-15-12(13(17)6-7-14(15)23-3)11-18-8-5-10-25-16-19-20-21-22(16)2/h6-7,18H,4-5,8-11H2,1-3H3
InChIKeyPJHHYLUEAUOUQN-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.04
Rot. Bonds11

About N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 66537135) has the molecular formula C16H24BrN5O2S and a molecular weight of 430.37 g/mol. Its IUPAC name is N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID66537135
Molecular FormulaC16H24BrN5O2S
Molecular Weight430.37 g/mol
Exact Mass429.08
IUPAC NameN-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCCOc1c(OC)ccc(Br)c1CNCCCSc1nnnn1C
InChIInChI=1S/C16H24BrN5O2S/c1-4-9-24-15-12(13(17)6-7-14(15)23-3)11-18-8-5-10-25-16-19-20-21-22(16)2/h6-7,18H,4-5,8-11H2,1-3H3
InChIKeyPJHHYLUEAUOUQN-UHFFFAOYSA-N
XLogP3.04
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.04
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-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536199
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725205
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide
CID 17053377
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053376
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530317

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 66537135) is N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is CCCOc1c(OC)ccc(Br)c1CNCCCSc1nnnn1C.
What is the InChIKey of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is PJHHYLUEAUOUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O2S/c1-4-9-24-15-12(13(17)6-7-14(15)23-3)11-18-8-5-10-25-16-19-20-21-22(16)2/h6-7,18H,4-5,8-11H2,1-3H3.
What are the key properties of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 430.37 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 66537135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).