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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Related Compounds

1-tert-butyl-N-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
CID 62340584
2,2-dimethyl-1-[4-(1H-pyrrol-2-ylmethylamino)piperidin-1-yl]propan-1-one
CID 62339410
4-(2-methylbutan-2-yl)-N-(1H-pyrrol-2-ylmethyl)cyclohexan-1-amine
CID 60664775
3,4-dimethyl-N-(1H-pyrrol-2-ylmethyl)cyclohexan-1-amine
CID 64742849
N-(1H-pyrrol-2-ylmethyl)oxolan-3-amine
CID 80716810
1-N,2-N-bis(1H-pyrrol-2-ylmethyl)cyclohexane-1,2-diamine
CID 70874382
(1R)-1-cyclopentyl-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 81396209
1-butylsulfanyl-4-phenylpiperazine
CID 91602178
2-[(2-ethylazetidin-1-yl)methyl]-1H-pyrrole
CID 131107803
1-(1-ethylpyrrolidin-2-yl)-N-(1H-pyrrol-2-ylmethyl)methanamine
CID 60663876
N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
CID 63809780
N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine
CID 170623107

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).