N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine

C21H37N3O — CID 163401519

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine
SMILESCCCCCOCCCCNCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H37N3O/c1-3-4-6-17-25-18-7-5-12-22-19-20-8-10-21(11-9-20)24-15-13-23(2)14-16-24/h8-11,22H,3-7,12-19H2,1-2H3
InChIKeyFHXVBSDLFSROOF-UHFFFAOYSA-N
MW347.55 g/mol
LogP3.52
Rot. Bonds12

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine (PubChem CID 163401519) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine
PubChem CID163401519
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine
SMILESCCCCCOCCCCNCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H37N3O/c1-3-4-6-17-25-18-7-5-12-22-19-20-8-10-21(11-9-20)24-15-13-23(2)14-16-24/h8-11,22H,3-7,12-19H2,1-2H3
InChIKeyFHXVBSDLFSROOF-UHFFFAOYSA-N
XLogP3.52
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine with MolForge

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Related Compounds

N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722071
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 155739576
[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 112722085
3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 115573877
butane;ethane;1-(4-ethylphenyl)-4-methylpiperazine
CID 143709843
N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine
CID 45256469
N-[(4-bromophenyl)methyl]-4-ethoxybutan-1-amine
CID 115584489

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine (CID 163401519) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine is CCCCCOCCCCNCc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine?
The InChIKey is FHXVBSDLFSROOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-3-4-6-17-25-18-7-5-12-22-19-20-8-10-21(11-9-20)24-15-13-23(2)14-16-24/h8-11,22H,3-7,12-19H2,1-2H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine has a molecular weight of 347.55 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine is sourced from PubChem (CID 163401519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).