N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine

C14H22BrNS — CID 55240564

IUPACN-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCSc1cc(Br)ccc1CNC(C)(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-17-13-9-12(15)7-6-11(13)10-16-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3
InChIKeyURDPFOTUNKOOMG-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.84
Rot. Bonds5

About N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine

N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 55240564) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
PubChem CID55240564
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCSc1cc(Br)ccc1CNC(C)(C)C
InChIInChI=1S/C14H22BrNS/c1-5-8-17-13-9-12(15)7-6-11(13)10-16-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3
InChIKeyURDPFOTUNKOOMG-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(p-Bromophenyl)thiazolidine
CID 2771064
2-Thenylamine, alpha-(p-bromobenzyl)-N-isopropyl-, hydrochloride
CID 3062011
6-bromo-N-ethyl-3,4-dihydro-2H-1-benzothiopyran-4-amine
CID 43539490
6-bromo-N-methyl-3,4-dihydro-2H-1-benzothiopyran-4-amine
CID 43539452
6-bromo-N-(2-fluoroethyl)-2,3-dihydro-1-benzothiophen-2-amine
CID 91337563
(4-Bromo-2-fluoro-6-methylsulfanylphenyl)methanamine
CID 138527017
(4-Bromo-3-fluoro-2-methylsulfanylphenyl)methanamine
CID 176660229
1-[2-(3-bromophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 2794184
N-[2-(4-bromophenyl)-1-thiophen-2-ylethyl]propan-2-amine
CID 3062012
N-[1-(4-bromophenyl)ethyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43685538
1-[2-(3-bromophenyl)sulfanyl-6-fluorophenyl]-N-methylethanamine
CID 55224175
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 55238086

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine (CID 55240564) is N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine is CCCSc1cc(Br)ccc1CNC(C)(C)C.
What is the InChIKey of N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is URDPFOTUNKOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-5-8-17-13-9-12(15)7-6-11(13)10-16-14(2,3)4/h6-7,9,16H,5,8,10H2,1-4H3.
What are the key properties of N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 316.31 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 55240564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).