N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine

C14H22BrNS — CID 63808012

IUPACN-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCCSc1cc(Br)ccc1CNCCC
InChIInChI=1S/C14H22BrNS/c1-3-5-9-17-14-10-13(15)7-6-12(14)11-16-8-4-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyDTVWALGBBSNGOZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.84
Rot. Bonds8

About N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine

N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 63808012) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
PubChem CID63808012
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCCSc1cc(Br)ccc1CNCCC
InChIInChI=1S/C14H22BrNS/c1-3-5-9-17-14-10-13(15)7-6-12(14)11-16-8-4-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyDTVWALGBBSNGOZ-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
CID 63809775
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 55240564
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine (CID 63808012) is N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine is CCCCSc1cc(Br)ccc1CNCCC.
What is the InChIKey of N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is DTVWALGBBSNGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-3-5-9-17-14-10-13(15)7-6-12(14)11-16-8-4-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine?
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63808012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).