N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine

C26H52N6 — CID 118579761

IUPACN'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine
SMILESCCc1cc(CNCCCCNCCCCN)cc(CNCCCCNCCCCN)c1
InChIInChI=1S/C26H52N6/c1-2-24-19-25(22-31-17-9-7-15-29-13-5-3-11-27)21-26(20-24)23-32-18-10-8-16-30-14-6-4-12-28/h19-21,29-32H,2-18,22-23,27-28H2,1H3
InChIKeyLAMIRYOMTMUINU-UHFFFAOYSA-N
MW448.74 g/mol
LogP2.65
Rot. Bonds23

About N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine

N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine (PubChem CID 118579761) has the molecular formula C26H52N6 and a molecular weight of 448.74 g/mol. Its IUPAC name is N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine
PubChem CID118579761
Molecular FormulaC26H52N6
Molecular Weight448.74 g/mol
Exact Mass448.43
IUPAC NameN'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine
SMILESCCc1cc(CNCCCCNCCCCN)cc(CNCCCCNCCCCN)c1
InChIInChI=1S/C26H52N6/c1-2-24-19-25(22-31-17-9-7-15-29-13-5-3-11-27)21-26(20-24)23-32-18-10-8-16-30-14-6-4-12-28/h19-21,29-32H,2-18,22-23,27-28H2,1H3
InChIKeyLAMIRYOMTMUINU-UHFFFAOYSA-N
XLogP2.65
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617
N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
CID 14791320
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
CID 58965144
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275
N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
CID 131737047
N'-(pyridin-4-ylmethyl)hexane-1,6-diamine
CID 83959522
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine?
The IUPAC name of N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine (CID 118579761) is N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine?
The canonical SMILES for N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine is CCc1cc(CNCCCCNCCCCN)cc(CNCCCCNCCCCN)c1.
What is the InChIKey of N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine?
The InChIKey is LAMIRYOMTMUINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N6/c1-2-24-19-25(22-31-17-9-7-15-29-13-5-3-11-27)21-26(20-24)23-32-18-10-8-16-30-14-6-4-12-28/h19-21,29-32H,2-18,22-23,27-28H2,1H3.
What are the key properties of N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine?
N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine has a molecular weight of 448.74 g/mol, XLogP of 2.65, 23 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[3-[[4-(4-aminobutylamino)butylamino]methyl]-5-ethylphenyl]methylamino]butyl]butane-1,4-diamine is sourced from PubChem (CID 118579761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).