ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline

C18H31N3O — CID 156797075

IUPACethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline
SMILESCC.Nc1ccccc1N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H25N3O.C2H6/c17-15-3-1-2-4-16(15)19-9-7-18(8-10-19)13-14-5-11-20-12-6-14;1-2/h1-4,14H,5-13,17H2;1-2H3
InChIKeyFQKFZGUSFPKEBY-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.84
Rot. Bonds3

About ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline

ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline (PubChem CID 156797075) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Nameethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline
PubChem CID156797075
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Nameethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline
SMILESCC.Nc1ccccc1N1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C16H25N3O.C2H6/c17-15-3-1-2-4-16(15)19-9-7-18(8-10-19)13-14-5-11-20-12-6-14;1-2/h1-4,14H,5-13,17H2;1-2H3
InChIKeyFQKFZGUSFPKEBY-UHFFFAOYSA-N
XLogP2.84
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(cyclohexylmethyl)piperazin-1-yl]aniline
CID 28800779
2-[4-(oxetan-3-ylmethyl)piperazin-1-yl]aniline
CID 118979228
1-(2-cycloheptylphenyl)-4-(oxan-4-ylmethyl)piperazine
CID 69218882
2-[4-[(4-methylmorpholin-2-yl)methyl]piperazin-1-yl]aniline
CID 79174624
2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]aniline
CID 156796662
2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline
CID 116522202
1-(2-aminophenyl)-3-(oxan-4-ylmethyl)imidazolidin-2-one
CID 115512912
1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
CID 23142553
1-[2-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine
CID 23141899
1-[2-(4,4-diethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
CID 23142965
1-[2-(bromomethyl)phenyl]-4-(cyclopropylmethyl)piperazine
CID 107081427
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]aniline
CID 61312636

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline?
The IUPAC name of ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline (CID 156797075) is ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline.
What is the SMILES notation for ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline?
The canonical SMILES for ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline is CC.Nc1ccccc1N1CCN(CC2CCOCC2)CC1.
What is the InChIKey of ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline?
The InChIKey is FQKFZGUSFPKEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.C2H6/c17-15-3-1-2-4-16(15)19-9-7-18(8-10-19)13-14-5-11-20-12-6-14;1-2/h1-4,14H,5-13,17H2;1-2H3.
What are the key properties of ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline?
ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline has a molecular weight of 305.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(oxan-4-ylmethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 156797075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).