N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine

C18H31N3 — CID 112722208

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(CN2CCN(CC)CC2)cc1
InChIInChI=1S/C18H31N3/c1-3-5-10-19-15-17-6-8-18(9-7-17)16-21-13-11-20(4-2)12-14-21/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyLWKGIKCCXSWMHW-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.71
Rot. Bonds8

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine (PubChem CID 112722208) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine
PubChem CID112722208
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(CN2CCN(CC)CC2)cc1
InChIInChI=1S/C18H31N3/c1-3-5-10-19-15-17-6-8-18(9-7-17)16-21-13-11-20(4-2)12-14-21/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyLWKGIKCCXSWMHW-UHFFFAOYSA-N
XLogP2.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
N-[[4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 63492791
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62419565
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62419563
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-(pyrazin-2-ylmethyl)methanamine
CID 112722216
N-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62420584
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901607
3-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butan-1-amine
CID 83962751
3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962809
2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959294

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine (CID 112722208) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine is CCCCNCc1ccc(CN2CCN(CC)CC2)cc1.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine?
The InChIKey is LWKGIKCCXSWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-3-5-10-19-15-17-6-8-18(9-7-17)16-21-13-11-20(4-2)12-14-21/h6-9,19H,3-5,10-16H2,1-2H3.
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine is sourced from PubChem (CID 112722208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).