N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C16H24BrNS — CID 63521459

IUPACN-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(Br)cs2)CC2CCC1C2
InChIInChI=1S/C16H24BrNS/c1-2-5-18-11-16(8-12-3-4-13(16)6-12)9-15-7-14(17)10-19-15/h7,10,12-13,18H,2-6,8-9,11H2,1H3
InChIKeyAHRLQNGATJLDKV-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.86
Rot. Bonds6

About N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 63521459) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID63521459
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(Br)cs2)CC2CCC1C2
InChIInChI=1S/C16H24BrNS/c1-2-5-18-11-16(8-12-3-4-13(16)6-12)9-15-7-14(17)10-19-15/h7,10,12-13,18H,2-6,8-9,11H2,1H3
InChIKeyAHRLQNGATJLDKV-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
CID 55195272
N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 63521111
N-[(2-benzyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-1-amine
CID 63521463
N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 114933522
N-[[2-[(5-ethylthiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
CID 63521635
N-[(2-nonyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-1-amine
CID 63520946
N-[[2-(3-methylbutyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 63521992
N-[[2-[(3,4-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
CID 63520937
N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 65096862
N-[[2-(2-propan-2-yloxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 62723558
N-[[3-[(4-bromothiophen-2-yl)methyl]-2-cyclopropyloxolan-3-yl]methyl]ethanamine
CID 104509700
N-[[2-[2-(3-methoxypropoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 103183453

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 63521459) is N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(Cc2cc(Br)cs2)CC2CCC1C2.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is AHRLQNGATJLDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-2-5-18-11-16(8-12-3-4-13(16)6-12)9-15-7-14(17)10-19-15/h7,10,12-13,18H,2-6,8-9,11H2,1H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 342.35 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 63521459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).