N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine

C14H22BrNO2S — CID 63982106

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCCOc1c(Br)cc(CNCCCSC)cc1OC
InChIInChI=1S/C14H22BrNO2S/c1-4-18-14-12(15)8-11(9-13(14)17-2)10-16-6-5-7-19-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyDQBWRLNTVDERBO-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.70
Rot. Bonds9

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

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine (PubChem CID 63982106) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
PubChem CID63982106
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCCOc1c(Br)cc(CNCCCSC)cc1OC
InChIInChI=1S/C14H22BrNO2S/c1-4-18-14-12(15)8-11(9-13(14)17-2)10-16-6-5-7-19-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyDQBWRLNTVDERBO-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639614
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060139
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
CID 83210828
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 103876432
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine (CID 63982106) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine is CCOc1c(Br)cc(CNCCCSC)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is DQBWRLNTVDERBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-4-18-14-12(15)8-11(9-13(14)17-2)10-16-6-5-7-19-3/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63982106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).