1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine

C13H18N2S — CID 137390617

IUPAC1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine
SMILESCC(C)CC(N)Cc1ccc(N=C=S)cc1
InChIInChI=1S/C13H18N2S/c1-10(2)7-12(14)8-11-3-5-13(6-4-11)15-9-16/h3-6,10,12H,7-8,14H2,1-2H3
InChIKeyNLKZZNVCNXLVIM-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.34
Rot. Bonds5

About 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine

1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine (PubChem CID 137390617) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine.

Molecular Properties

Compound Name1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine
PubChem CID137390617
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine
SMILESCC(C)CC(N)Cc1ccc(N=C=S)cc1
InChIInChI=1S/C13H18N2S/c1-10(2)7-12(14)8-11-3-5-13(6-4-11)15-9-16/h3-6,10,12H,7-8,14H2,1-2H3
InChIKeyNLKZZNVCNXLVIM-UHFFFAOYSA-N
XLogP3.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-1-(4-methylphenyl)pentan-2-amine
CID 178163146
4-(2-amino-4-methylpentyl)phenol
CID 62754924
N'-[4-(2-methylpropyl)phenyl]methanediimine
CID 142719405
1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene
CID 175279690
3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
CID 175526502
4-methyl-1-(4-methylphenyl)heptan-2-amine
CID 62605792
4-(2-amino-4-methylpentyl)-2-methylphenol
CID 178163187
(2S)-4-methyl-1-[(4-methylphenyl)methoxy]pentan-2-amine
CID 35753835
1-(azidomethyl)-4-isothiocyanatobenzene
CID 151143822
2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
4-amino-5-(4-hydroxyphenyl)-2-methylpentanamide
CID 123987680
1-isothiocyanato-2,4-bis(2-methylpropyl)benzene
CID 122701143

Frequently Asked Questions

What is the IUPAC name of 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine?
The IUPAC name of 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine (CID 137390617) is 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine.
What is the SMILES notation for 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine?
The canonical SMILES for 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine is CC(C)CC(N)Cc1ccc(N=C=S)cc1.
What is the InChIKey of 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine?
The InChIKey is NLKZZNVCNXLVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-10(2)7-12(14)8-11-3-5-13(6-4-11)15-9-16/h3-6,10,12H,7-8,14H2,1-2H3.
What are the key properties of 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine?
1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine has a molecular weight of 234.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine is sourced from PubChem (CID 137390617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).