3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine

C18H31N3O — CID 54856069

IUPAC3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine
SMILESCCC(C)Oc1ccc(CN2CCN(CCCN)CC2)cc1
InChIInChI=1S/C18H31N3O/c1-3-16(2)22-18-7-5-17(6-8-18)15-21-13-11-20(12-14-21)10-4-9-19/h5-8,16H,3-4,9-15,19H2,1-2H3
InChIKeyPEOAXIMNHWSPFT-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.33
Rot. Bonds8

About 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine

3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine (PubChem CID 54856069) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine
PubChem CID54856069
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine
SMILESCCC(C)Oc1ccc(CN2CCN(CCCN)CC2)cc1
InChIInChI=1S/C18H31N3O/c1-3-16(2)22-18-7-5-17(6-8-18)15-21-13-11-20(12-14-21)10-4-9-19/h5-8,16H,3-4,9-15,19H2,1-2H3
InChIKeyPEOAXIMNHWSPFT-UHFFFAOYSA-N
XLogP2.33
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine (CID 54856069) is 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine is CCC(C)Oc1ccc(CN2CCN(CCCN)CC2)cc1.
What is the InChIKey of 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
The InChIKey is PEOAXIMNHWSPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-3-16(2)22-18-7-5-17(6-8-18)15-21-13-11-20(12-14-21)10-4-9-19/h5-8,16H,3-4,9-15,19H2,1-2H3.
What are the key properties of 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine has a molecular weight of 305.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 54856069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).