N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride

C32H58Cl4N4 — CID 14791320

IUPACN,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
SMILESCCc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(CC)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C32H54N4.4ClH/c1-3-29-13-17-31(18-14-29)27-35-25-11-23-33-21-9-7-5-6-8-10-22-34-24-12-26-36-28-32-19-15-30(4-2)16-20-32;;;;/h13-20,33-36H,3-12,21-28H2,1-2H3;4*1H
InChIKeyOZXOKEDDGZLRLV-UHFFFAOYSA-N
MW640.66 g/mol
LogP7.68
Rot. Bonds23

About N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride

N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride (PubChem CID 14791320) has the molecular formula C32H58Cl4N4 and a molecular weight of 640.66 g/mol. Its IUPAC name is N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
PubChem CID14791320
Molecular FormulaC32H58Cl4N4
Molecular Weight640.66 g/mol
Exact Mass638.34
IUPAC NameN,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
SMILESCCc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(CC)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C32H54N4.4ClH/c1-3-29-13-17-31(18-14-29)27-35-25-11-23-33-21-9-7-5-6-8-10-22-34-24-12-26-36-28-32-19-15-30(4-2)16-20-32;;;;/h13-20,33-36H,3-12,21-28H2,1-2H3;4*1H
InChIKeyOZXOKEDDGZLRLV-UHFFFAOYSA-N
XLogP7.68
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17291031
N'-[(4-ethylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201878
3-chloro-N-[(4-ethylphenyl)methyl]propan-1-amine
CID 60663290
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N-methyl-N'-[4-[[4-[[4-[4-(methylamino)butylamino]butylamino]methyl]phenyl]methylamino]butyl]butane-1,4-diamine
CID 71765356
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
2-bromo-N-[(4-ethylphenyl)methyl]ethanamine
CID 115572456
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
The IUPAC name of N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride (CID 14791320) is N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride.
What is the SMILES notation for N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
The canonical SMILES for N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride is CCc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(CC)cc2)cc1.Cl.Cl.Cl.Cl.
What is the InChIKey of N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
The InChIKey is OZXOKEDDGZLRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4.4ClH/c1-3-29-13-17-31(18-14-29)27-35-25-11-23-33-21-9-7-5-6-8-10-22-34-24-12-26-36-28-32-19-15-30(4-2)16-20-32;;;;/h13-20,33-36H,3-12,21-28H2,1-2H3;4*1H.
What are the key properties of N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride has a molecular weight of 640.66 g/mol, XLogP of 7.68, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride is sourced from PubChem (CID 14791320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).