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

C14H15Br2NOS — CID 102835423

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
SMILESBrc1cc(CNCCCOc2ccccc2)sc1Br
InChIInChI=1S/C14H15Br2NOS/c15-13-9-12(19-14(13)16)10-17-7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,7-8,10H2
InChIKeySUPNPWQYIPBVJK-UHFFFAOYSA-N
MW405.16 g/mol
LogP4.83
Rot. Bonds7

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

N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine (PubChem CID 102835423) has the molecular formula C14H15Br2NOS and a molecular weight of 405.16 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
PubChem CID102835423
Molecular FormulaC14H15Br2NOS
Molecular Weight405.16 g/mol
Exact Mass402.92
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
SMILESBrc1cc(CNCCCOc2ccccc2)sc1Br
InChIInChI=1S/C14H15Br2NOS/c15-13-9-12(19-14(13)16)10-17-7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,7-8,10H2
InChIKeySUPNPWQYIPBVJK-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3-phenylpropan-1-amine
CID 102830835
N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830644
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 102831295
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-phenoxypropan-1-amine
CID 62936269
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102835122
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[(4,5-dibromothiophen-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 102835841
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine (CID 102835423) is N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine is Brc1cc(CNCCCOc2ccccc2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is SUPNPWQYIPBVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NOS/c15-13-9-12(19-14(13)16)10-17-7-4-8-18-11-5-2-1-3-6-11/h1-3,5-6,9,17H,4,7-8,10H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 405.16 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 102835423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).