N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine

C16H27NO2S — CID 103184284

IUPACN-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCOCCCOCCSc1ccc(CNC(C)C)cc1
InChIInChI=1S/C16H27NO2S/c1-14(2)17-13-15-5-7-16(8-6-15)20-12-11-19-10-4-9-18-3/h5-8,14,17H,4,9-13H2,1-3H3
InChIKeyKMPDBUFBOYUNHF-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.33
Rot. Bonds11

About N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine

N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 103184284) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID103184284
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCOCCCOCCSc1ccc(CNC(C)C)cc1
InChIInChI=1S/C16H27NO2S/c1-14(2)17-13-15-5-7-16(8-6-15)20-12-11-19-10-4-9-18-3/h5-8,14,17H,4,9-13H2,1-3H3
InChIKeyKMPDBUFBOYUNHF-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.33
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-[[4-(3-methoxypropoxymethyl)phenyl]methyl]propan-2-amine
CID 62441668
3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66128342
N-[[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 104566770
N-[[6-[2-(3-methoxypropoxy)ethoxy]-3-pyridinyl]methyl]propan-2-amine
CID 103180844
N-[[3-(3-methoxypropoxymethyl)phenyl]methyl]propan-2-amine
CID 62442424
N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine
CID 103409034
N-[[3-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]propan-2-amine
CID 103406401
N-[[3-methoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935357
1-[3-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 103184258
N-[[3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 103178014
2-[2-(3-methoxypropoxy)ethylsulfanyl]phenol
CID 103182103
1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 3126332

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine (CID 103184284) is N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine is COCCCOCCSc1ccc(CNC(C)C)cc1.
What is the InChIKey of N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is KMPDBUFBOYUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-14(2)17-13-15-5-7-16(8-6-15)20-12-11-19-10-4-9-18-3/h5-8,14,17H,4,9-13H2,1-3H3.
What are the key properties of N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 103184284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).