N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine

C12H18BrNOS — CID 62803757

IUPACN-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCSc1cccc(Br)c1
InChIInChI=1S/C12H18BrNOS/c1-15-8-3-6-14-7-9-16-12-5-2-4-11(13)10-12/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyOCWRTLJICHOJOH-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.17
Rot. Bonds8

About N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine

N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine (PubChem CID 62803757) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine
PubChem CID62803757
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCSc1cccc(Br)c1
InChIInChI=1S/C12H18BrNOS/c1-15-8-3-6-14-7-9-16-12-5-2-4-11(13)10-12/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyOCWRTLJICHOJOH-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
CID 62804272
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856105
2-(3-methoxypropoxy)-N-(2-phenylsulfanylethyl)ethanamine
CID 103178650
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
bromobenzene;1-bromo-3-butylsulfanylbenzene
CID 158800951
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
N-[3-(3-bromophenyl)sulfanylpropyl]cyclopropanamine
CID 62803375
1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 103178663

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine (CID 62803757) is N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine is COCCCNCCSc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine?
The InChIKey is OCWRTLJICHOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-15-8-3-6-14-7-9-16-12-5-2-4-11(13)10-12/h2,4-5,10,14H,3,6-9H2,1H3.
What are the key properties of N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine?
N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine has a molecular weight of 304.25 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 62803757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).