4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine

C16H25NOS — CID 176946252

IUPAC4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine
SMILESC/C(CC(C)C)=N\CCCSOCc1ccccc1
InChIInChI=1S/C16H25NOS/c1-14(2)12-15(3)17-10-7-11-19-18-13-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3/b17-15+
InChIKeyHCPZFRYAPJILHT-BMRADRMJSA-N
MW279.45 g/mol
LogP4.75
Rot. Bonds9

About 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine

4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine (PubChem CID 176946252) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine.

Molecular Properties

Compound Name4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine
PubChem CID176946252
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine
SMILESC/C(CC(C)C)=N\CCCSOCc1ccccc1
InChIInChI=1S/C16H25NOS/c1-14(2)12-15(3)17-10-7-11-19-18-13-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3/b17-15+
InChIKeyHCPZFRYAPJILHT-BMRADRMJSA-N
XLogP4.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(4-methylpentan-2-ylideneamino)butyl]pentan-2-imine
CID 71352712
2-[3-(4-methylpentan-2-ylideneamino)propylsulfanyl]ethanol
CID 139903999
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246
N-[3-[diethoxy(methyl)silyl]propyl]-4-methylpentan-2-imine;N-[3-[dimethoxy(methyl)silyl]propyl]-4-methylpentan-2-imine;N-ethyl-4-methylpentan-2-imine;4-methyl-N-(10-trimethoxysilyldecyl)pentan-2-imine;4-methyl-N-(trimethoxysilylmethyl)pentan-2-imine;trimethoxy(2-phenylethyl)silane
CID 159967464
(5E)-2-methyl-5-phenylmethoxyiminohexan-3-ol
CID 11172393
phenylmethoxysulfanyloxymethylbenzene
CID 10634174
N-benzyl-1-propan-2-yloxypropan-2-imine
CID 167562432
4-methyl-N-[[3-(4-methylpentan-2-ylideneamino)phenyl]methyl]pentan-2-imine
CID 21022148
(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
2-[1-(4-methylpentan-2-ylideneamino)ethyl]aniline
CID 139982506
(E)-3-methyl-N-phenylmethoxybutan-2-imine
CID 89386199

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine?
The IUPAC name of 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine (CID 176946252) is 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine.
What is the SMILES notation for 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine?
The canonical SMILES for 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine is C/C(CC(C)C)=N\CCCSOCc1ccccc1.
What is the InChIKey of 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine?
The InChIKey is HCPZFRYAPJILHT-BMRADRMJSA-N. The full InChI is InChI=1S/C16H25NOS/c1-14(2)12-15(3)17-10-7-11-19-18-13-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13H2,1-3H3/b17-15+.
What are the key properties of 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine?
4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine has a molecular weight of 279.45 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-phenylmethoxysulfanylpropyl)pentan-2-imine is sourced from PubChem (CID 176946252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).