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

C18H31N3O — CID 84750629

IUPACN-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(N2CCNCC2)c(OC(C)C)c1
InChIInChI=1S/C18H31N3O/c1-5-15(4)20-13-16-6-7-17(18(12-16)22-14(2)3)21-10-8-19-9-11-21/h6-7,12,14-15,19-20H,5,8-11,13H2,1-4H3
InChIKeyQFRVDCVNKZJGMK-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.77
Rot. Bonds7

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

N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine (PubChem CID 84750629) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
PubChem CID84750629
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(N2CCNCC2)c(OC(C)C)c1
InChIInChI=1S/C18H31N3O/c1-5-15(4)20-13-16-6-7-17(18(12-16)22-14(2)3)21-10-8-19-9-11-21/h6-7,12,14-15,19-20H,5,8-11,13H2,1-4H3
InChIKeyQFRVDCVNKZJGMK-UHFFFAOYSA-N
XLogP2.77
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-piperidin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750601
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
CID 84749774
N-[(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 84750292
N-[[4-(1,4-diazepan-1-yl)-3-propan-2-yloxyphenyl]methyl]cyclopropanamine
CID 84750655
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]propan-2-amine
CID 84749780
N-methyl-1-(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methanamine
CID 84750300
(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990395
N-[(4-morpholin-4-yl-3-propan-2-yloxyphenyl)methyl]cyclopropanamine
CID 84750548
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
CID 84749782
N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine
CID 84750022
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245142

Frequently Asked Questions

What is the IUPAC name of N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine?
The IUPAC name of N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine (CID 84750629) is N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine?
The canonical SMILES for N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine is CCC(C)NCc1ccc(N2CCNCC2)c(OC(C)C)c1.
What is the InChIKey of N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine?
The InChIKey is QFRVDCVNKZJGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-15(4)20-13-16-6-7-17(18(12-16)22-14(2)3)21-10-8-19-9-11-21/h6-7,12,14-15,19-20H,5,8-11,13H2,1-4H3.
What are the key properties of N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine?
N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine has a molecular weight of 305.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperazin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 84750629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).