N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

C16H26ClNS — CID 107761895

IUPACN-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CCSc1ccc(CNCC(C)C)cc1Cl
InChIInChI=1S/C16H26ClNS/c1-12(2)7-8-19-16-6-5-14(9-15(16)17)11-18-10-13(3)4/h5-6,9,12-13,18H,7-8,10-11H2,1-4H3
InChIKeyZTURSJLQFPIPQK-UHFFFAOYSA-N
MW299.91 g/mol
LogP5.22
Rot. Bonds8

About N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 107761895) has the molecular formula C16H26ClNS and a molecular weight of 299.91 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID107761895
Molecular FormulaC16H26ClNS
Molecular Weight299.91 g/mol
Exact Mass299.15
IUPAC NameN-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CCSc1ccc(CNCC(C)C)cc1Cl
InChIInChI=1S/C16H26ClNS/c1-12(2)7-8-19-16-6-5-14(9-15(16)17)11-18-10-13(3)4/h5-6,9,12-13,18H,7-8,10-11H2,1-4H3
InChIKeyZTURSJLQFPIPQK-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.91
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
CID 81160117
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81159841
N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81160685
1-(3-chloro-4-propylsulfanylphenyl)-N-methylmethanamine
CID 81160889
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 4725253

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 107761895) is N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CCSc1ccc(CNCC(C)C)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is ZTURSJLQFPIPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNS/c1-12(2)7-8-19-16-6-5-14(9-15(16)17)11-18-10-13(3)4/h5-6,9,12-13,18H,7-8,10-11H2,1-4H3.
What are the key properties of N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 299.91 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107761895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).