1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine

C14H22INS — CID 105151870

IUPAC1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CCSC)Cc1ccc(I)cc1
InChIInChI=1S/C14H22INS/c1-3-9-16-14(8-10-17-2)11-12-4-6-13(15)7-5-12/h4-7,14,16H,3,8-11H2,1-2H3
InChIKeyDDPDTVQNLAYLNY-UHFFFAOYSA-N
MW363.31 g/mol
LogP3.95
Rot. Bonds8

About 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine

1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine (PubChem CID 105151870) has the molecular formula C14H22INS and a molecular weight of 363.31 g/mol. Its IUPAC name is 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
PubChem CID105151870
Molecular FormulaC14H22INS
Molecular Weight363.31 g/mol
Exact Mass363.05
IUPAC Name1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CCSC)Cc1ccc(I)cc1
InChIInChI=1S/C14H22INS/c1-3-9-16-14(8-10-17-2)11-12-4-6-13(15)7-5-12/h4-7,14,16H,3,8-11H2,1-2H3
InChIKeyDDPDTVQNLAYLNY-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105109535
1-(4-iodophenyl)-N-propyldecan-2-amine
CID 115864004
4-(4-iodophenyl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 113291375
1-(4-iodophenyl)-3-(2-methylpropylsulfanyl)-N-propylpropan-2-amine
CID 65478586
1-(4-iodophenyl)-N-propylhexan-3-amine
CID 65479065
N-ethyl-1-(4-iodophenyl)heptan-2-amine
CID 115864019
1-(5-bromothiophen-2-yl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105134525
4-methylsulfanyl-N-propyl-1-pyridin-2-ylbutan-2-amine
CID 105157999
1-(4-ethylphenyl)-N-propylnonan-2-amine
CID 115803240
1-(4-iodophenyl)-2-methyl-N-propylpentan-3-amine
CID 65476823
1,3-bis(4-fluorophenyl)-N-propylpropan-2-amine
CID 60818688
1,3-bis(4-bromophenyl)-N-propylpropan-2-amine
CID 60818661

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
The IUPAC name of 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine (CID 105151870) is 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine is CCCNC(CCSC)Cc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
The InChIKey is DDPDTVQNLAYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INS/c1-3-9-16-14(8-10-17-2)11-12-4-6-13(15)7-5-12/h4-7,14,16H,3,8-11H2,1-2H3.
What are the key properties of 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine has a molecular weight of 363.31 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-4-methylsulfanyl-N-propylbutan-2-amine is sourced from PubChem (CID 105151870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).