N'-(pyren-1-ylmethyl)butane-1,4-diamine

C21H22N2 — CID 14762971

IUPACN'-(pyren-1-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H22N2/c22-12-1-2-13-23-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11,23H,1-2,12-14,22H2
InChIKeyBIHJQQGRLQISQN-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.41
Rot. Bonds6

About N'-(pyren-1-ylmethyl)butane-1,4-diamine

N'-(pyren-1-ylmethyl)butane-1,4-diamine (PubChem CID 14762971) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N'-(pyren-1-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(pyren-1-ylmethyl)butane-1,4-diamine
PubChem CID14762971
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC NameN'-(pyren-1-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H22N2/c22-12-1-2-13-23-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11,23H,1-2,12-14,22H2
InChIKeyBIHJQQGRLQISQN-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(pyren-1-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-(pyren-1-ylmethyl)butane-1,4-diamine (CID 14762971) is N'-(pyren-1-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-(pyren-1-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-(pyren-1-ylmethyl)butane-1,4-diamine is NCCCCNCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N'-(pyren-1-ylmethyl)butane-1,4-diamine?
The InChIKey is BIHJQQGRLQISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c22-12-1-2-13-23-14-18-9-8-17-7-6-15-4-3-5-16-10-11-19(18)21(17)20(15)16/h3-11,23H,1-2,12-14,22H2.
What are the key properties of N'-(pyren-1-ylmethyl)butane-1,4-diamine?
N'-(pyren-1-ylmethyl)butane-1,4-diamine has a molecular weight of 302.42 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(pyren-1-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 14762971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).