N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine

C18H37N3 — CID 62772529

IUPACN-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCN(C(C)CC)CC2)CCCC1
InChIInChI=1S/C18H37N3/c1-4-10-19-15-18(8-6-7-9-18)16-20-11-13-21(14-12-20)17(3)5-2/h17,19H,4-16H2,1-3H3
InChIKeyNNEDNKWKULQXAY-UHFFFAOYSA-N
MW295.51 g/mol
LogP2.96
Rot. Bonds8

About N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine

N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine (PubChem CID 62772529) has the molecular formula C18H37N3 and a molecular weight of 295.51 g/mol. Its IUPAC name is N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine
PubChem CID62772529
Molecular FormulaC18H37N3
Molecular Weight295.51 g/mol
Exact Mass295.30
IUPAC NameN-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCN(C(C)CC)CC2)CCCC1
InChIInChI=1S/C18H37N3/c1-4-10-19-15-18(8-6-7-9-18)16-20-11-13-21(14-12-20)17(3)5-2/h17,19H,4-16H2,1-3H3
InChIKeyNNEDNKWKULQXAY-UHFFFAOYSA-N
XLogP2.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.51
LogP ≤ 52.96
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 N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine (CID 62772529) is N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine is CCCNCC1(CN2CCN(C(C)CC)CC2)CCCC1.
What is the InChIKey of N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine?
The InChIKey is NNEDNKWKULQXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3/c1-4-10-19-15-18(8-6-7-9-18)16-20-11-13-21(14-12-20)17(3)5-2/h17,19H,4-16H2,1-3H3.
What are the key properties of N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine?
N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine has a molecular weight of 295.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-butan-2-ylpiperazin-1-yl)methyl]cyclopentyl]methyl]propan-1-amine is sourced from PubChem (CID 62772529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).