4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine

C14H25BrN2S — CID 62463683

IUPAC4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine
SMILESCC(C)NCCCC(C)N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H25BrN2S/c1-11(2)16-7-5-6-12(3)17(4)9-13-8-14(15)18-10-13/h8,10-12,16H,5-7,9H2,1-4H3
InChIKeyKYBVCOLELAMLHG-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.11
Rot. Bonds8

About 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine

4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine (PubChem CID 62463683) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine
PubChem CID62463683
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC Name4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine
SMILESCC(C)NCCCC(C)N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H25BrN2S/c1-11(2)16-7-5-6-12(3)17(4)9-13-8-14(15)18-10-13/h8,10-12,16H,5-7,9H2,1-4H3
InChIKeyKYBVCOLELAMLHG-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine (CID 62463683) is 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine is CC(C)NCCCC(C)N(C)Cc1csc(Br)c1.
What is the InChIKey of 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine?
The InChIKey is KYBVCOLELAMLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-11(2)16-7-5-6-12(3)17(4)9-13-8-14(15)18-10-13/h8,10-12,16H,5-7,9H2,1-4H3.
What are the key properties of 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine?
4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine has a molecular weight of 333.34 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine is sourced from PubChem (CID 62463683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).