N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine

C14H15Br2NS — CID 102830835

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine
SMILESBrc1cc(CNCCCc2ccccc2)sc1Br
InChIInChI=1S/C14H15Br2NS/c15-13-9-12(18-14(13)16)10-17-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,7-8,10H2
InChIKeyLVTGTSONTWBEEV-UHFFFAOYSA-N
MW389.16 g/mol
LogP5.00
Rot. Bonds6

About N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine (PubChem CID 102830835) has the molecular formula C14H15Br2NS and a molecular weight of 389.16 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine
PubChem CID102830835
Molecular FormulaC14H15Br2NS
Molecular Weight389.16 g/mol
Exact Mass386.93
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine
SMILESBrc1cc(CNCCCc2ccccc2)sc1Br
InChIInChI=1S/C14H15Br2NS/c15-13-9-12(18-14(13)16)10-17-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,7-8,10H2
InChIKeyLVTGTSONTWBEEV-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 55.00
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

N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
CID 102835423
N-[(4,5-dibromothiophen-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 102835841
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
1-(2-bromophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102834984
3-phenyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28646753
N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 102831295
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102831103
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 102836218
1-(4-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102831355

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine (CID 102830835) is N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine is Brc1cc(CNCCCc2ccccc2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine?
The InChIKey is LVTGTSONTWBEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NS/c15-13-9-12(18-14(13)16)10-17-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,7-8,10H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine has a molecular weight of 389.16 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 102830835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).