N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine

C14H22BrNS — CID 103087520

IUPACN-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H22BrNS/c1-12(16-9-3-4-10-17-2)11-13-5-7-14(15)8-6-13/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyJOQONKJACNVQOL-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.11
Rot. Bonds8

About N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine

N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine (PubChem CID 103087520) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine
PubChem CID103087520
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H22BrNS/c1-12(16-9-3-4-10-17-2)11-13-5-7-14(15)8-6-13/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyJOQONKJACNVQOL-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-bromophenyl)propan-2-yl]-5-methylsulfanylpentan-1-amine
CID 103522476
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 18790284
1-(4-fluorophenyl)-N-(2-methylsulfanylethyl)propan-2-amine
CID 115706199
1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine
CID 43694732
(E)-N-[1-(4-bromophenyl)propan-2-yl]pent-3-en-1-amine
CID 103522298
1-(4-bromophenyl)-N-(2-pyridin-4-ylethyl)propan-2-amine
CID 103522285
N-[(2R)-1-phenylpropan-2-yl]-N'-[(2S)-1-phenylpropan-2-yl]nonane-1,9-diamine
CID 7272117
N-[3-[1-(4-bromophenyl)propan-2-ylamino]propyl]-N-ethylmethanesulfonamide
CID 103522177
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
N-[1-(4-bromophenyl)propan-2-yl]-3-methoxy-3-methylbutan-1-amine
CID 106675197
N-[1-(4-bromophenyl)propan-2-yl]-2-methylprop-2-en-1-amine
CID 103522481
N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956706

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine (CID 103087520) is N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine is CSCCCCNC(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine?
The InChIKey is JOQONKJACNVQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-12(16-9-3-4-10-17-2)11-13-5-7-14(15)8-6-13/h5-8,12,16H,3-4,9-11H2,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine?
N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propan-2-yl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103087520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).