4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline

C16H25N3O — CID 142395466

IUPAC4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline
SMILESCC1(C)CC(CN2CCN(c3ccc(N)cc3)CC2)O1
InChIInChI=1S/C16H25N3O/c1-16(2)11-15(20-16)12-18-7-9-19(10-8-18)14-5-3-13(17)4-6-14/h3-6,15H,7-12,17H2,1-2H3
InChIKeyIEIKGHQPCFYUGU-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.96
Rot. Bonds3

About 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline

4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline (PubChem CID 142395466) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline
PubChem CID142395466
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline
SMILESCC1(C)CC(CN2CCN(c3ccc(N)cc3)CC2)O1
InChIInChI=1S/C16H25N3O/c1-16(2)11-15(20-16)12-18-7-9-19(10-8-18)14-5-3-13(17)4-6-14/h3-6,15H,7-12,17H2,1-2H3
InChIKeyIEIKGHQPCFYUGU-UHFFFAOYSA-N
XLogP1.96
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
CID 61312636
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-phenylpiperazine
CID 92974402
6-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]pyridin-3-amine
CID 116522204
(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
CID 140837645
2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline
CID 116522202
4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline
CID 43461620
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine
CID 10225976
4-(4-fluoro-4-methylpiperidin-1-yl)aniline
CID 115025957
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline
CID 103134978
4-[4-(2-methylpentyl)piperazin-1-yl]aniline
CID 62265544

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline (CID 142395466) is 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline is CC1(C)CC(CN2CCN(c3ccc(N)cc3)CC2)O1.
What is the InChIKey of 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline?
The InChIKey is IEIKGHQPCFYUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2)11-15(20-16)12-18-7-9-19(10-8-18)14-5-3-13(17)4-6-14/h3-6,15H,7-12,17H2,1-2H3.
What are the key properties of 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline?
4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline has a molecular weight of 275.40 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 142395466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).