[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine

C17H29N3O — CID 62775375

IUPAC[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
SMILESCCC(C)N1CCN(CCOc2ccc(CN)cc2)CC1
InChIInChI=1S/C17H29N3O/c1-3-15(2)20-10-8-19(9-11-20)12-13-21-17-6-4-16(14-18)5-7-17/h4-7,15H,3,8-14,18H2,1-2H3
InChIKeyPZBDKWPDQRTAPL-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.94
Rot. Bonds7

About [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine

[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine (PubChem CID 62775375) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
PubChem CID62775375
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
SMILESCCC(C)N1CCN(CCOc2ccc(CN)cc2)CC1
InChIInChI=1S/C17H29N3O/c1-3-15(2)20-10-8-19(9-11-20)12-13-21-17-6-4-16(14-18)5-7-17/h4-7,15H,3,8-14,18H2,1-2H3
InChIKeyPZBDKWPDQRTAPL-UHFFFAOYSA-N
XLogP1.94
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 43585070
4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774580
4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
CID 62774979
3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774777
[4-[(4-butan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 62772849
1-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-ylpiperazine
CID 47010456
1-butan-2-yl-4-(2-methoxyethyl)piperazine
CID 147045580
[4-(2-butan-2-ylsulfinylethoxy)phenyl]methanamine
CID 81328321
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-diethylpyrrolidin-3-amine
CID 63167098
1-[2-(4-butan-2-yloxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996187
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233
N,N-dimethyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-amine;dihydrochloride
CID 3079543

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine (CID 62775375) is [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine is CCC(C)N1CCN(CCOc2ccc(CN)cc2)CC1.
What is the InChIKey of [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine?
The InChIKey is PZBDKWPDQRTAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-3-15(2)20-10-8-19(9-11-20)12-13-21-17-6-4-16(14-18)5-7-17/h4-7,15H,3,8-14,18H2,1-2H3.
What are the key properties of [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine?
[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine has a molecular weight of 291.44 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine is sourced from PubChem (CID 62775375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).