1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine

C14H25N3S — CID 170623120

IUPAC1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
SMILESCCCCSN1CCC(NCc2ccc[nH]2)CC1
InChIInChI=1S/C14H25N3S/c1-2-3-11-18-17-9-6-13(7-10-17)16-12-14-5-4-8-15-14/h4-5,8,13,15-16H,2-3,6-7,9-12H2,1H3
InChIKeyCBKCRVKPMLHHFG-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.02
Rot. Bonds7

About 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine

1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine (PubChem CID 170623120) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
PubChem CID170623120
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
SMILESCCCCSN1CCC(NCc2ccc[nH]2)CC1
InChIInChI=1S/C14H25N3S/c1-2-3-11-18-17-9-6-13(7-10-17)16-12-14-5-4-8-15-14/h4-5,8,13,15-16H,2-3,6-7,9-12H2,1H3
InChIKeyCBKCRVKPMLHHFG-UHFFFAOYSA-N
XLogP3.02
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine (CID 170623120) is 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine is CCCCSN1CCC(NCc2ccc[nH]2)CC1.
What is the InChIKey of 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
The InChIKey is CBKCRVKPMLHHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-2-3-11-18-17-9-6-13(7-10-17)16-12-14-5-4-8-15-14/h4-5,8,13,15-16H,2-3,6-7,9-12H2,1H3.
What are the key properties of 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine has a molecular weight of 267.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 170623120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).