N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine

C16H24BrNOS — CID 143904373

IUPACN-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine
SMILESCN(CCc1cccc(OCC2CC2)c1)SCCCBr
InChIInChI=1S/C16H24BrNOS/c1-18(20-11-3-9-17)10-8-14-4-2-5-16(12-14)19-13-15-6-7-15/h2,4-5,12,15H,3,6-11,13H2,1H3
InChIKeyFESPHJMONNLUTC-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.38
Rot. Bonds10

About N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine

N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine (PubChem CID 143904373) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound NameN-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine
PubChem CID143904373
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC NameN-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine
SMILESCN(CCc1cccc(OCC2CC2)c1)SCCCBr
InChIInChI=1S/C16H24BrNOS/c1-18(20-11-3-9-17)10-8-14-4-2-5-16(12-14)19-13-15-6-7-15/h2,4-5,12,15H,3,6-11,13H2,1H3
InChIKeyFESPHJMONNLUTC-UHFFFAOYSA-N
XLogP4.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(cyclopentylmethoxy)phenyl]-N-methylpropan-1-amine
CID 170001159
1-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]cyclopropan-1-amine
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3-[3-(cyclohexylmethoxy)phenyl]-1-(dimethylamino)propan-1-ol
CID 135168970
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
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1-(cyclohexylmethoxy)-3-ethylbenzene
CID 64765854
1-(7-tert-butylsulfonylheptyl)-3-(cyclopropylmethoxy)benzene
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N-[[3-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 117283837
1-[3-(cyclobutylmethoxy)phenyl]propan-2-amine
CID 65459309
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
cyclopropylmethoxybenzene
CID 12712156
5-[2-[3-(cyclopropylmethoxy)phenyl]ethyl]-1H-pyrazol-3-amine
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CID 121494002

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine?
The IUPAC name of N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine (CID 143904373) is N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine?
The canonical SMILES for N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine is CN(CCc1cccc(OCC2CC2)c1)SCCCBr.
What is the InChIKey of N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine?
The InChIKey is FESPHJMONNLUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-18(20-11-3-9-17)10-8-14-4-2-5-16(12-14)19-13-15-6-7-15/h2,4-5,12,15H,3,6-11,13H2,1H3.
What are the key properties of N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine?
N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine has a molecular weight of 358.35 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropylsulfanyl)-2-[3-(cyclopropylmethoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 143904373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).