2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine

C16H23NS — CID 113374664

IUPAC2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
SMILESC#CCCCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C16H23NS/c1-5-6-7-11-18-15-10-8-9-14(12-15)13-17-16(2,3)4/h1,8-10,12,17H,6-7,11,13H2,2-4H3
InChIKeyIZJTWLOFUFHIPL-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.08
Rot. Bonds6

About 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine

2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine (PubChem CID 113374664) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
PubChem CID113374664
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
SMILESC#CCCCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C16H23NS/c1-5-6-7-11-18-15-10-8-9-14(12-15)13-17-16(2,3)4/h1,8-10,12,17H,6-7,11,13H2,2-4H3
InChIKeyIZJTWLOFUFHIPL-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-N-prop-2-ynylacetamide
CID 66348310
2-methyl-N-[[3-(2-pyridin-2-ylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347139
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine (CID 113374664) is 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine is C#CCCCSc1cccc(CNC(C)(C)C)c1.
What is the InChIKey of 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine?
The InChIKey is IZJTWLOFUFHIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-5-6-7-11-18-15-10-8-9-14(12-15)13-17-16(2,3)4/h1,8-10,12,17H,6-7,11,13H2,2-4H3.
What are the key properties of 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine?
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine has a molecular weight of 261.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 113374664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).