1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine

C26H32N2 — CID 14762977

IUPAC1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H32N2/c1-4-28(5-2)17-7-8-19(3)27-18-23-14-13-22-12-11-20-9-6-10-21-15-16-24(23)26(22)25(20)21/h6,9-16,19,27H,4-5,7-8,17-18H2,1-3H3
InChIKeyMOPXTAMLOHHYIB-UHFFFAOYSA-N
MW372.56 g/mol
LogP6.18
Rot. Bonds9

About 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine

1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine (PubChem CID 14762977) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine
PubChem CID14762977
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C26H32N2/c1-4-28(5-2)17-7-8-19(3)27-18-23-14-13-22-12-11-20-9-6-10-21-15-16-24(23)26(22)25(20)21/h6,9-16,19,27H,4-5,7-8,17-18H2,1-3H3
InChIKeyMOPXTAMLOHHYIB-UHFFFAOYSA-N
XLogP6.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride
CID 21247318
4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43583442
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile
CID 43179853
(4R)-1-N,1-N-diethyl-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 129412307
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzamide
CID 43199220
(2R)-N-(naphthalen-1-ylmethyl)octan-2-amine
CID 7322198
1-N,1-N-diethyl-4-N-[(1-methylpyrrol-2-yl)methyl]pentane-1,4-diamine
CID 45282124
1-N,1-N-diethyl-4-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]pentane-1,4-diamine
CID 62472923
1-N,1-N-diethyl-4-N-(thiophen-3-ylmethyl)pentane-1,4-diamine
CID 43178391
1-N,1-N-diethyl-4-N-[(5-methylfuran-2-yl)methyl]pentane-1,4-diamine
CID 4825725
[5-[[5-(diethylamino)pentan-2-ylamino]methyl]furan-2-yl]methanol
CID 64578392
4-N-[(3,4-dichlorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43080551

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine (CID 14762977) is 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine is CCN(CC)CCCC(C)NCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine?
The InChIKey is MOPXTAMLOHHYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2/c1-4-28(5-2)17-7-8-19(3)27-18-23-14-13-22-12-11-20-9-6-10-21-15-16-24(23)26(22)25(20)21/h6,9-16,19,27H,4-5,7-8,17-18H2,1-3H3.
What are the key properties of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine?
1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine has a molecular weight of 372.56 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine is sourced from PubChem (CID 14762977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).